Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
469096 | 1ac0 RC | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1ac0
save_distance_constraint_statistics_1
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 1
_Distance_constraint_stats_list.Constraint_count 674
_Distance_constraint_stats_list.Viol_count 171
_Distance_constraint_stats_list.Viol_total 35.716
_Distance_constraint_stats_list.Viol_max 1.562
_Distance_constraint_stats_list.Viol_rms 0.1558
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0530
_Distance_constraint_stats_list.Viol_average_violations_only 0.2089
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 CYS 0.003 0.003 1 0 "[ ]"
1 2 THR 0.003 0.003 1 0 "[ ]"
1 3 THR 0.000 0.000 . 0 "[ ]"
1 5 THR 0.000 0.000 . 0 "[ ]"
1 6 ALA 0.007 0.007 1 0 "[ ]"
1 7 VAL 0.934 0.282 1 0 "[ ]"
1 8 ALA 0.072 0.072 1 0 "[ ]"
1 9 VAL 1.428 0.373 1 0 "[ ]"
1 10 THR 0.072 0.072 1 0 "[ ]"
1 11 PHE 0.934 0.208 1 0 "[ ]"
1 12 ASP 0.268 0.152 1 0 "[ ]"
1 13 LEU 0.926 0.253 1 0 "[ ]"
1 14 THR 0.356 0.247 1 0 "[ ]"
1 15 ALA 0.902 0.413 1 0 "[ ]"
1 16 THR 1.222 0.608 1 1 [+]
1 17 THR 0.201 0.109 1 0 "[ ]"
1 18 THR 0.435 0.296 1 0 "[ ]"
1 19 TYR 0.576 0.235 1 0 "[ ]"
1 20 GLY 0.000 0.000 . 0 "[ ]"
1 21 GLU 0.009 0.009 1 0 "[ ]"
1 22 ASN 1.411 0.965 1 1 [+]
1 23 ILE 2.994 0.921 1 1 [+]
1 24 TYR 9.347 1.562 1 1 [+]
1 25 LEU 0.037 0.034 1 0 "[ ]"
1 26 VAL 0.558 0.134 1 0 "[ ]"
1 27 GLY 0.189 0.127 1 0 "[ ]"
1 28 SER 0.794 0.552 1 1 [+]
1 29 ILE 1.575 0.588 1 1 [+]
1 30 SER 0.302 0.302 1 0 "[ ]"
1 31 GLN 0.325 0.325 1 0 "[ ]"
1 32 LEU 1.089 0.588 1 1 [+]
1 33 GLY 0.748 0.343 1 0 "[ ]"
1 34 ASP 0.356 0.302 1 0 "[ ]"
1 35 TRP 1.358 0.552 1 1 [+]
1 36 GLU 0.441 0.160 1 0 "[ ]"
1 37 THR 0.972 0.343 1 0 "[ ]"
1 38 SER 0.164 0.140 1 0 "[ ]"
1 39 ASP 0.051 0.051 1 0 "[ ]"
1 40 GLY 0.259 0.208 1 0 "[ ]"
1 41 ILE 1.926 1.381 1 1 [+]
1 42 ALA 2.882 1.562 1 1 [+]
1 43 LEU 1.467 1.466 1 1 [+]
1 44 SER 0.249 0.144 1 0 "[ ]"
1 45 ALA 0.497 0.394 1 0 "[ ]"
1 46 ASP 0.000 0.000 . 0 "[ ]"
1 47 LYS 0.023 0.023 1 0 "[ ]"
1 48 TYR 2.004 0.694 1 1 [+]
1 49 THR 0.826 0.365 1 0 "[ ]"
1 50 SER 0.889 0.365 1 0 "[ ]"
1 51 SER 0.609 0.313 1 0 "[ ]"
1 52 ASP 0.393 0.185 1 0 "[ ]"
1 53 PRO 0.499 0.185 1 0 "[ ]"
1 54 LEU 0.373 0.282 1 0 "[ ]"
1 55 TRP 2.658 0.694 1 1 [+]
1 56 TYR 1.547 0.612 1 1 [+]
1 57 VAL 0.116 0.116 1 0 "[ ]"
1 58 THR 0.216 0.144 1 0 "[ ]"
1 59 VAL 0.079 0.051 1 0 "[ ]"
1 60 THR 0.058 0.051 1 0 "[ ]"
1 61 LEU 0.979 0.552 1 1 [+]
1 62 PRO 0.123 0.111 1 0 "[ ]"
1 63 ALA 0.000 0.000 . 0 "[ ]"
1 64 GLY 0.000 0.000 . 0 "[ ]"
1 65 GLU 0.067 0.041 1 0 "[ ]"
1 66 SER 0.347 0.281 1 0 "[ ]"
1 67 PHE 0.148 0.148 1 0 "[ ]"
1 68 GLU 0.237 0.161 1 0 "[ ]"
1 69 TYR 0.404 0.281 1 0 "[ ]"
1 70 LYS 0.000 0.000 . 0 "[ ]"
1 71 PHE 0.882 0.568 1 1 [+]
1 72 ILE 2.110 0.568 1 1 [+]
1 73 ARG 0.013 0.013 1 0 "[ ]"
1 74 ILE 1.388 0.394 1 0 "[ ]"
1 75 GLU 0.009 0.009 1 0 "[ ]"
1 76 SER 0.132 0.087 1 0 "[ ]"
1 77 ASP 0.497 0.352 1 0 "[ ]"
1 78 ASP 0.164 0.112 1 0 "[ ]"
1 79 SER 0.254 0.171 1 0 "[ ]"
1 80 VAL 0.743 0.361 1 0 "[ ]"
1 81 GLU 0.514 0.419 1 0 "[ ]"
1 82 TRP 1.802 0.419 1 0 "[ ]"
1 83 GLU 0.103 0.072 1 0 "[ ]"
1 84 SER 0.000 0.000 . 0 "[ ]"
1 85 ASP 0.000 0.000 . 0 "[ ]"
1 86 PRO 0.189 0.189 1 0 "[ ]"
1 87 ASN 0.000 0.000 . 0 "[ ]"
1 88 ARG 0.000 0.000 . 0 "[ ]"
1 89 GLU 0.000 0.000 . 0 "[ ]"
1 90 TYR 1.426 0.492 1 0 "[ ]"
1 91 THR 0.000 0.000 . 0 "[ ]"
1 92 VAL 1.293 0.282 1 0 "[ ]"
1 93 PRO 0.000 0.000 . 0 "[ ]"
1 94 GLN 0.000 0.000 . 0 "[ ]"
1 98 THR 0.000 0.000 . 0 "[ ]"
1 99 SER 0.000 0.000 . 0 "[ ]"
1 100 THR 0.262 0.222 1 0 "[ ]"
1 101 ALA 0.265 0.244 1 0 "[ ]"
1 102 THR 0.348 0.327 1 0 "[ ]"
1 103 VAL 1.859 0.373 1 0 "[ ]"
1 104 THR 0.412 0.412 1 0 "[ ]"
1 105 ASP 0.515 0.412 1 0 "[ ]"
1 106 THR 0.131 0.088 1 0 "[ ]"
1 107 TRP 1.036 0.253 1 0 "[ ]"
1 108 ARG 0.362 0.189 1 0 "[ ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 5 THR HA 1 6 ALA H 3.600 . 4.400 2.805 2.805 2.805 . 0 0 "[ ]" 1
2 1 5 THR MG 1 6 ALA H 5.000 . 5.800 4.262 4.262 4.262 . 0 0 "[ ]" 1
3 1 6 ALA HA 1 7 VAL H 3.600 . 4.400 2.242 2.242 2.242 . 0 0 "[ ]" 1
4 1 6 ALA MB 1 7 VAL H 3.600 . 4.400 3.066 3.066 3.066 . 0 0 "[ ]" 1
5 1 7 VAL HA 1 8 ALA H 3.000 . 3.500 2.305 2.305 2.305 . 0 0 "[ ]" 1
6 1 7 VAL MG1 1 8 ALA H 5.000 . 5.800 3.320 3.320 3.320 . 0 0 "[ ]" 1
7 1 8 ALA HA 1 9 VAL H 2.600 . 3.000 2.237 2.237 2.237 . 0 0 "[ ]" 1
8 1 8 ALA MB 1 9 VAL H 3.600 . 4.400 3.429 3.429 3.429 . 0 0 "[ ]" 1
9 1 9 VAL HA 1 10 THR H 3.000 . 3.500 2.250 2.250 2.250 . 0 0 "[ ]" 1
10 1 9 VAL MG1 1 10 THR H 3.600 . 4.400 2.688 2.688 2.688 . 0 0 "[ ]" 1
11 1 9 VAL MG2 1 10 THR H 3.600 . 4.400 4.388 4.388 4.388 . 0 0 "[ ]" 1
12 1 10 THR HA 1 11 PHE H 5.000 . 5.800 2.176 2.176 2.176 . 0 0 "[ ]" 1
13 1 10 THR MG 1 11 PHE H 5.000 . 5.800 3.575 3.575 3.575 . 0 0 "[ ]" 1
14 1 11 PHE HA 1 12 ASP H 5.000 . 5.800 2.273 2.273 2.273 . 0 0 "[ ]" 1
15 1 11 PHE QB 1 12 ASP H 5.000 . 5.800 2.805 2.805 2.805 . 0 0 "[ ]" 1
16 1 12 ASP HA 1 13 LEU H 3.600 . 4.400 2.227 2.227 2.227 . 0 0 "[ ]" 1
17 1 12 ASP HB3 1 13 LEU H 5.000 . 5.800 3.852 3.852 3.852 . 0 0 "[ ]" 1
18 1 12 ASP HB2 1 13 LEU H 5.000 . 5.800 4.580 4.580 4.580 . 0 0 "[ ]" 1
19 1 13 LEU HA 1 14 THR H 3.600 . 4.400 2.172 2.172 2.172 . 0 0 "[ ]" 1
20 1 13 LEU QD 1 14 THR H 3.600 . 4.400 2.374 2.374 2.374 . 0 0 "[ ]" 1
21 1 14 THR HA 1 15 ALA H 5.000 . 5.800 2.145 2.145 2.145 . 0 0 "[ ]" 1
22 1 14 THR MG 1 15 ALA H 3.600 . 4.400 2.930 2.930 2.930 . 0 0 "[ ]" 1
23 1 15 ALA HA 1 16 THR H 2.400 . 2.700 3.113 3.113 3.113 0.413 1 0 "[ ]" 1
24 1 15 ALA MB 1 16 THR H 5.000 . 5.800 1.802 1.802 1.802 0.098 1 0 "[ ]" 1
25 1 16 THR HA 1 17 THR H 5.000 . 5.800 2.273 2.273 2.273 . 0 0 "[ ]" 1
26 1 16 THR HB 1 17 THR H 5.000 . 5.800 4.364 4.364 4.364 . 0 0 "[ ]" 1
27 1 16 THR MG 1 17 THR H 5.000 . 5.800 4.266 4.266 4.266 . 0 0 "[ ]" 1
28 1 17 THR HA 1 18 THR H 3.600 . 4.400 2.526 2.526 2.526 . 0 0 "[ ]" 1
29 1 17 THR HB 1 18 THR H 5.000 . 5.800 3.579 3.579 3.579 . 0 0 "[ ]" 1
30 1 17 THR MG 1 18 THR H 5.000 . 5.800 3.467 3.467 3.467 . 0 0 "[ ]" 1
31 1 18 THR HA 1 19 TYR H 2.600 . 3.000 2.388 2.388 2.388 . 0 0 "[ ]" 1
32 1 18 THR HB 1 19 TYR H 3.600 . 4.400 4.510 4.510 4.510 0.110 1 0 "[ ]" 1
33 1 18 THR MG 1 19 TYR H 5.000 . 5.800 4.065 4.065 4.065 . 0 0 "[ ]" 1
34 1 19 TYR HA 1 20 GLY H 3.600 . 4.400 2.815 2.815 2.815 . 0 0 "[ ]" 1
35 1 21 GLU HA 1 22 ASN H 3.000 . 3.500 2.683 2.683 2.683 . 0 0 "[ ]" 1
36 1 21 GLU HB3 1 22 ASN H 5.000 . 5.800 3.861 3.861 3.861 . 0 0 "[ ]" 1
37 1 22 ASN HA 1 23 ILE H 3.000 . 3.500 2.168 2.168 2.168 . 0 0 "[ ]" 1
38 1 22 ASN QB 1 23 ILE H 5.000 . 5.800 3.532 3.532 3.532 . 0 0 "[ ]" 1
39 1 23 ILE HA 1 24 TYR H 5.000 . 5.800 1.714 1.714 1.714 0.186 1 0 "[ ]" 1
40 1 23 ILE HB 1 24 TYR H 5.000 . 5.800 3.792 3.792 3.792 . 0 0 "[ ]" 1
41 1 23 ILE QG 1 24 TYR H 5.000 . 5.800 2.728 2.728 2.728 . 0 0 "[ ]" 1
42 1 23 ILE MG 1 24 TYR H 5.000 . 5.800 3.129 3.129 3.129 . 0 0 "[ ]" 1
43 1 23 ILE MD 1 24 TYR H 5.000 . 5.800 4.287 4.287 4.287 . 0 0 "[ ]" 1
44 1 24 TYR HA 1 25 LEU H 3.000 . 3.500 2.573 2.573 2.573 . 0 0 "[ ]" 1
45 1 24 TYR QB 1 25 LEU H 5.000 . 5.800 2.777 2.777 2.777 . 0 0 "[ ]" 1
46 1 25 LEU HA 1 26 VAL H 5.000 . 5.800 2.397 2.397 2.397 . 0 0 "[ ]" 1
47 1 25 LEU QD 1 26 VAL H 3.600 . 4.400 4.106 4.106 4.106 . 0 0 "[ ]" 1
48 1 26 VAL HA 1 27 GLY H 3.000 . 3.500 2.170 2.170 2.170 . 0 0 "[ ]" 1
49 1 26 VAL HB 1 27 GLY H 3.600 . 4.400 4.527 4.527 4.527 0.127 1 0 "[ ]" 1
50 1 26 VAL QG 1 27 GLY H 5.000 . 5.800 2.948 2.948 2.948 . 0 0 "[ ]" 1
51 1 27 GLY QA 1 28 SER H 3.600 . 4.400 2.318 2.318 2.318 . 0 0 "[ ]" 1
52 1 28 SER HA 1 29 ILE H 5.000 . 5.800 2.734 2.734 2.734 . 0 0 "[ ]" 1
53 1 29 ILE HA 1 30 SER H 3.000 . 3.500 2.426 2.426 2.426 . 0 0 "[ ]" 1
54 1 29 ILE HB 1 30 SER H 3.600 . 4.400 3.709 3.709 3.709 . 0 0 "[ ]" 1
55 1 29 ILE MG 1 30 SER H 5.000 . 5.800 3.674 3.674 3.674 . 0 0 "[ ]" 1
56 1 30 SER HA 1 31 GLN H 5.000 . 5.800 3.558 3.558 3.558 . 0 0 "[ ]" 1
57 1 30 SER QB 1 31 GLN H 5.000 . 5.800 2.610 2.610 2.610 . 0 0 "[ ]" 1
58 1 31 GLN HA 1 32 LEU H 5.000 . 5.800 3.348 3.348 3.348 . 0 0 "[ ]" 1
59 1 32 LEU HA 1 33 GLY H 5.000 . 5.800 2.600 2.600 2.600 . 0 0 "[ ]" 1
60 1 32 LEU QB 1 33 GLY H 5.000 . 5.800 3.939 3.939 3.939 . 0 0 "[ ]" 1
61 1 32 LEU HG 1 33 GLY H 5.000 . 5.800 4.599 4.599 4.599 . 0 0 "[ ]" 1
62 1 32 LEU QD 1 33 GLY H 5.000 . 5.800 4.405 4.405 4.405 . 0 0 "[ ]" 1
63 1 34 ASP HA 1 35 TRP H 5.000 . 5.800 3.361 3.361 3.361 . 0 0 "[ ]" 1
64 1 34 ASP QB 1 35 TRP H 5.000 . 5.800 2.874 2.874 2.874 . 0 0 "[ ]" 1
65 1 35 TRP HA 1 36 GLU H 5.000 . 5.800 2.832 2.832 2.832 . 0 0 "[ ]" 1
66 1 36 GLU HA 1 37 THR H 5.000 . 5.800 2.328 2.328 2.328 . 0 0 "[ ]" 1
67 1 36 GLU HB3 1 37 THR H 5.000 . 5.800 4.359 4.359 4.359 . 0 0 "[ ]" 1
68 1 36 GLU QG 1 37 THR H 5.000 . 5.800 3.782 3.782 3.782 . 0 0 "[ ]" 1
69 1 37 THR HA 1 38 SER H 5.000 . 5.800 3.435 3.435 3.435 . 0 0 "[ ]" 1
70 1 37 THR MG 1 38 SER H 5.000 . 5.800 3.691 3.691 3.691 . 0 0 "[ ]" 1
71 1 38 SER HA 1 39 ASP H 5.000 . 5.800 3.541 3.541 3.541 . 0 0 "[ ]" 1
72 1 39 ASP HA 1 40 GLY H 5.000 . 5.800 2.880 2.880 2.880 . 0 0 "[ ]" 1
73 1 39 ASP QB 1 40 GLY H 5.000 . 5.800 3.840 3.840 3.840 . 0 0 "[ ]" 1
74 1 40 GLY QA 1 41 ILE H 5.000 . 5.800 2.090 2.090 2.090 . 0 0 "[ ]" 1
75 1 41 ILE HA 1 42 ALA H 5.000 . 5.800 2.180 2.180 2.180 . 0 0 "[ ]" 1
76 1 42 ALA HA 1 43 LEU H 2.600 . 3.000 2.140 2.140 2.140 . 0 0 "[ ]" 1
77 1 42 ALA MB 1 43 LEU H 5.000 . 5.800 3.105 3.105 3.105 . 0 0 "[ ]" 1
78 1 43 LEU HA 1 44 SER H 5.000 . 5.800 2.315 2.315 2.315 . 0 0 "[ ]" 1
79 1 44 SER HA 1 45 ALA H 5.000 . 5.800 2.610 2.610 2.610 . 0 0 "[ ]" 1
80 1 45 ALA MB 1 46 ASP H 5.000 . 5.800 3.769 3.769 3.769 . 0 0 "[ ]" 1
81 1 46 ASP HA 1 47 LYS H 5.000 . 5.800 3.612 3.612 3.612 . 0 0 "[ ]" 1
82 1 46 ASP QB 1 47 LYS H 5.000 . 5.800 3.163 3.163 3.163 . 0 0 "[ ]" 1
83 1 47 LYS HA 1 48 TYR H 5.000 . 5.800 3.492 3.492 3.492 . 0 0 "[ ]" 1
84 1 47 LYS QB 1 48 TYR H 5.000 . 5.800 2.448 2.448 2.448 . 0 0 "[ ]" 1
85 1 47 LYS QG 1 48 TYR H 5.000 . 5.800 3.478 3.478 3.478 . 0 0 "[ ]" 1
86 1 47 LYS QD 1 48 TYR H 5.000 . 5.800 4.166 4.166 4.166 . 0 0 "[ ]" 1
87 1 48 TYR HA 1 49 THR H 5.000 . 5.800 2.382 2.382 2.382 . 0 0 "[ ]" 1
88 1 49 THR HA 1 50 SER H 2.600 . 3.000 3.365 3.365 3.365 0.365 1 0 "[ ]" 1
89 1 49 THR HB 1 50 SER H 5.000 . 5.800 3.340 3.340 3.340 . 0 0 "[ ]" 1
90 1 49 THR MG 1 50 SER H 2.600 . 3.000 3.211 3.211 3.211 0.211 1 0 "[ ]" 1
91 1 50 SER HA 1 51 SER H 5.000 . 5.800 3.301 3.301 3.301 . 0 0 "[ ]" 1
92 1 50 SER QB 1 51 SER H 5.000 . 5.800 1.948 1.948 1.948 . 0 0 "[ ]" 1
93 1 51 SER HA 1 52 ASP H 5.000 . 5.800 3.580 3.580 3.580 . 0 0 "[ ]" 1
94 1 51 SER QB 1 52 ASP H 5.000 . 5.800 2.464 2.464 2.464 . 0 0 "[ ]" 1
95 1 53 PRO QB 1 54 LEU H 5.000 . 5.800 3.259 3.259 3.259 . 0 0 "[ ]" 1
96 1 54 LEU HA 1 55 TRP H 5.000 . 5.800 3.104 3.104 3.104 . 0 0 "[ ]" 1
97 1 54 LEU HG 1 55 TRP H 5.000 . 5.800 4.825 4.825 4.825 . 0 0 "[ ]" 1
98 1 54 LEU QD 1 55 TRP H 3.600 . 4.400 2.149 2.149 2.149 . 0 0 "[ ]" 1
99 1 55 TRP HA 1 56 TYR H 3.600 . 4.400 2.307 2.307 2.307 . 0 0 "[ ]" 1
100 1 55 TRP QB 1 56 TYR H 5.000 . 5.800 3.713 3.713 3.713 . 0 0 "[ ]" 1
101 1 56 TYR HA 1 57 VAL H 3.000 . 3.500 2.901 2.901 2.901 . 0 0 "[ ]" 1
102 1 56 TYR HB3 1 57 VAL H 5.000 . 5.800 3.633 3.633 3.633 . 0 0 "[ ]" 1
103 1 56 TYR HB2 1 57 VAL H 5.000 . 5.800 2.223 2.223 2.223 . 0 0 "[ ]" 1
104 1 57 VAL HA 1 58 THR H 2.600 . 3.000 2.252 2.252 2.252 . 0 0 "[ ]" 1
105 1 57 VAL MG2 1 58 THR H 3.000 . 3.500 2.005 2.005 2.005 . 0 0 "[ ]" 1
106 1 58 THR HA 1 59 VAL H 3.000 . 3.500 2.331 2.331 2.331 . 0 0 "[ ]" 1
107 1 58 THR MG 1 59 VAL H 3.600 . 4.400 3.467 3.467 3.467 . 0 0 "[ ]" 1
108 1 59 VAL HA 1 60 THR H 3.600 . 4.400 2.796 2.796 2.796 . 0 0 "[ ]" 1
109 1 59 VAL HB 1 60 THR H 5.000 . 5.800 2.639 2.639 2.639 . 0 0 "[ ]" 1
110 1 59 VAL QG 1 60 THR H 3.600 . 4.400 1.849 1.849 1.849 0.051 1 0 "[ ]" 1
111 1 60 THR HA 1 61 LEU H 5.000 . 5.800 2.369 2.369 2.369 . 0 0 "[ ]" 1
112 1 60 THR HB 1 61 LEU H 3.000 . 3.500 2.507 2.507 2.507 . 0 0 "[ ]" 1
113 1 60 THR MG 1 61 LEU H 3.600 . 4.400 3.581 3.581 3.581 . 0 0 "[ ]" 1
114 1 62 PRO HA 1 63 ALA H 5.000 . 5.800 2.278 2.278 2.278 . 0 0 "[ ]" 1
115 1 62 PRO QB 1 63 ALA H 5.000 . 5.800 3.753 3.753 3.753 . 0 0 "[ ]" 1
116 1 63 ALA HA 1 64 GLY H 3.600 . 4.400 3.587 3.587 3.587 . 0 0 "[ ]" 1
117 1 64 GLY QA 1 65 GLU H 5.000 . 5.800 2.603 2.603 2.603 . 0 0 "[ ]" 1
118 1 65 GLU HA 1 66 SER H 2.600 . 3.000 3.041 3.041 3.041 0.041 1 0 "[ ]" 1
119 1 65 GLU QB 1 66 SER H 5.000 . 5.800 1.883 1.883 1.883 0.017 1 0 "[ ]" 1
120 1 65 GLU QG 1 66 SER H 5.000 . 5.800 1.891 1.891 1.891 0.009 1 0 "[ ]" 1
121 1 66 SER HA 1 67 PHE H 3.000 . 3.500 2.082 2.082 2.082 . 0 0 "[ ]" 1
122 1 66 SER QB 1 67 PHE H 5.000 . 5.800 3.269 3.269 3.269 . 0 0 "[ ]" 1
123 1 67 PHE HA 1 68 GLU H 5.000 . 5.800 2.325 2.325 2.325 . 0 0 "[ ]" 1
124 1 67 PHE QB 1 68 GLU H 5.000 . 5.800 3.134 3.134 3.134 . 0 0 "[ ]" 1
125 1 68 GLU HA 1 69 TYR H 3.000 . 3.500 2.498 2.498 2.498 . 0 0 "[ ]" 1
126 1 69 TYR HA 1 70 LYS H 3.000 . 3.500 2.534 2.534 2.534 . 0 0 "[ ]" 1
127 1 69 TYR QB 1 70 LYS H 5.000 . 5.800 3.935 3.935 3.935 . 0 0 "[ ]" 1
128 1 70 LYS HA 1 71 PHE H 3.600 . 4.400 2.327 2.327 2.327 . 0 0 "[ ]" 1
129 1 71 PHE HA 1 72 ILE H 3.000 . 3.500 2.081 2.081 2.081 . 0 0 "[ ]" 1
130 1 71 PHE QB 1 72 ILE H 5.000 . 5.800 3.463 3.463 3.463 . 0 0 "[ ]" 1
131 1 72 ILE HA 1 73 ARG H 5.000 . 5.800 2.210 2.210 2.210 . 0 0 "[ ]" 1
132 1 72 ILE HB 1 73 ARG H 5.000 . 5.800 3.744 3.744 3.744 . 0 0 "[ ]" 1
133 1 73 ARG HA 1 74 ILE H 5.000 . 5.800 2.217 2.217 2.217 . 0 0 "[ ]" 1
134 1 74 ILE HA 1 75 GLU H 5.000 . 5.800 2.282 2.282 2.282 . 0 0 "[ ]" 1
135 1 74 ILE MG 1 75 GLU H 3.600 . 4.400 2.744 2.744 2.744 . 0 0 "[ ]" 1
136 1 75 GLU HA 1 76 SER H 3.000 . 3.500 2.482 2.482 2.482 . 0 0 "[ ]" 1
137 1 76 SER HA 1 77 ASP H 5.000 . 5.800 3.534 3.534 3.534 . 0 0 "[ ]" 1
138 1 77 ASP HA 1 78 ASP H 5.000 . 5.800 3.551 3.551 3.551 . 0 0 "[ ]" 1
139 1 78 ASP HA 1 79 SER H 5.000 . 5.800 3.498 3.498 3.498 . 0 0 "[ ]" 1
140 1 78 ASP QB 1 79 SER H 5.000 . 5.800 1.878 1.878 1.878 0.022 1 0 "[ ]" 1
141 1 79 SER HA 1 80 VAL H 5.000 . 5.800 3.232 3.232 3.232 . 0 0 "[ ]" 1
142 1 79 SER QB 1 80 VAL H 5.000 . 5.800 1.884 1.884 1.884 0.016 1 0 "[ ]" 1
143 1 80 VAL HA 1 81 GLU H 3.600 . 4.400 2.581 2.581 2.581 . 0 0 "[ ]" 1
144 1 80 VAL MG1 1 81 GLU H 3.600 . 4.400 1.840 1.840 1.840 0.060 1 0 "[ ]" 1
145 1 81 GLU HA 1 82 TRP H 3.600 . 4.400 2.389 2.389 2.389 . 0 0 "[ ]" 1
146 1 82 TRP HA 1 83 GLU H 3.000 . 3.500 2.321 2.321 2.321 . 0 0 "[ ]" 1
147 1 84 SER HA 1 85 ASP H 5.000 . 5.800 3.066 3.066 3.066 . 0 0 "[ ]" 1
148 1 86 PRO HA 1 87 ASN H 3.600 . 4.400 2.495 2.495 2.495 . 0 0 "[ ]" 1
149 1 86 PRO QB 1 87 ASN H 5.000 . 5.800 3.952 3.952 3.952 . 0 0 "[ ]" 1
150 1 86 PRO QG 1 87 ASN H 5.000 . 5.800 4.796 4.796 4.796 . 0 0 "[ ]" 1
151 1 86 PRO QD 1 87 ASN H 5.000 . 5.800 4.349 4.349 4.349 . 0 0 "[ ]" 1
152 1 87 ASN HA 1 88 ARG H 5.000 . 5.800 2.476 2.476 2.476 . 0 0 "[ ]" 1
153 1 89 GLU HA 1 90 TYR H 3.000 . 3.500 2.326 2.326 2.326 . 0 0 "[ ]" 1
154 1 90 TYR HA 1 91 THR H 5.000 . 5.800 2.253 2.253 2.253 . 0 0 "[ ]" 1
155 1 91 THR HA 1 92 VAL H 3.000 . 3.500 2.500 2.500 2.500 . 0 0 "[ ]" 1
156 1 91 THR MG 1 92 VAL H 3.600 . 4.400 4.133 4.133 4.133 . 0 0 "[ ]" 1
157 1 93 PRO HA 1 94 GLN H 2.400 . 2.700 2.427 2.427 2.427 . 0 0 "[ ]" 1
158 1 93 PRO QB 1 94 GLN H 3.600 . 4.400 2.702 2.702 2.702 . 0 0 "[ ]" 1
159 1 98 THR HA 1 99 SER H 5.000 . 5.800 2.567 2.567 2.567 . 0 0 "[ ]" 1
160 1 98 THR MG 1 99 SER H 5.000 . 5.800 4.191 4.191 4.191 . 0 0 "[ ]" 1
161 1 100 THR HA 1 101 ALA H 3.600 . 4.400 2.182 2.182 2.182 . 0 0 "[ ]" 1
162 1 100 THR HB 1 101 ALA H 3.600 . 4.400 3.516 3.516 3.516 . 0 0 "[ ]" 1
163 1 100 THR MG 1 101 ALA H 5.000 . 5.800 4.343 4.343 4.343 . 0 0 "[ ]" 1
164 1 101 ALA HA 1 102 THR H 5.000 . 5.800 3.005 3.005 3.005 . 0 0 "[ ]" 1
165 1 101 ALA MB 1 102 THR H 3.600 . 4.400 1.879 1.879 1.879 0.021 1 0 "[ ]" 1
166 1 102 THR HA 1 103 VAL H 3.000 . 3.500 2.416 2.416 2.416 . 0 0 "[ ]" 1
167 1 102 THR MG 1 103 VAL H 3.600 . 4.400 3.562 3.562 3.562 . 0 0 "[ ]" 1
168 1 103 VAL HA 1 104 THR H 3.000 . 3.500 2.449 2.449 2.449 . 0 0 "[ ]" 1
169 1 103 VAL MG1 1 104 THR H 3.600 . 4.400 3.901 3.901 3.901 . 0 0 "[ ]" 1
170 1 104 THR HA 1 105 ASP H 5.000 . 5.800 2.158 2.158 2.158 . 0 0 "[ ]" 1
171 1 104 THR HB 1 105 ASP H 5.000 . 5.800 2.950 2.950 2.950 . 0 0 "[ ]" 1
172 1 104 THR MG 1 105 ASP H 5.000 . 5.800 2.996 2.996 2.996 . 0 0 "[ ]" 1
173 1 105 ASP HA 1 106 THR H 5.000 . 5.800 2.612 2.612 2.612 . 0 0 "[ ]" 1
174 1 106 THR HA 1 107 TRP H 5.000 . 5.800 2.249 2.249 2.249 . 0 0 "[ ]" 1
175 1 107 TRP HA 1 108 ARG H 5.000 . 5.800 2.219 2.219 2.219 . 0 0 "[ ]" 1
176 1 25 LEU QD 1 32 LEU QD . . 2.700 2.702 2.702 2.702 0.002 1 0 "[ ]" 1
177 1 9 VAL MG1 1 103 VAL MG2 2.400 . 2.700 1.527 1.527 1.527 0.373 1 0 "[ ]" 1
178 1 9 VAL MG2 1 103 VAL MG2 3.000 . 3.500 2.862 2.862 2.862 . 0 0 "[ ]" 1
179 1 9 VAL MG1 1 103 VAL MG1 2.400 . 2.700 2.938 2.938 2.938 0.238 1 0 "[ ]" 1
180 1 9 VAL MG2 1 103 VAL MG1 3.000 . 3.500 3.819 3.819 3.819 0.319 1 0 "[ ]" 1
181 1 13 LEU QD 1 15 ALA MB 2.400 . 2.700 1.891 1.891 1.891 0.009 1 0 "[ ]" 1
182 1 13 LEU QD 1 23 ILE MG 2.400 . 2.700 2.608 2.608 2.608 . 0 0 "[ ]" 1
183 1 13 LEU QD 1 23 ILE MD 2.600 . 3.000 1.853 1.853 1.853 0.047 1 0 "[ ]" 1
184 1 32 LEU QD 1 61 LEU QD . . 2.700 1.959 1.959 1.959 . 0 0 "[ ]" 1
185 1 32 LEU QD 1 61 LEU QB 2.600 . 3.000 2.756 2.756 2.756 . 0 0 "[ ]" 1
186 1 72 ILE MG 1 80 VAL MG1 2.600 . 3.000 3.162 3.162 3.162 0.162 1 0 "[ ]" 1
187 1 72 ILE MD 1 80 VAL MG1 2.600 . 3.000 3.019 3.019 3.019 0.019 1 0 "[ ]" 1
188 1 74 ILE MD 1 80 VAL MG1 2.400 . 2.700 2.823 2.823 2.823 0.123 1 0 "[ ]" 1
189 1 15 ALA MB 1 23 ILE MD 3.000 . 3.500 1.751 1.751 1.751 0.149 1 0 "[ ]" 1
190 1 25 LEU QD 1 41 ILE HB 3.600 . 4.400 2.823 2.823 2.823 . 0 0 "[ ]" 1
191 1 25 LEU QD 1 43 LEU QD . . 3.500 1.899 1.899 1.899 0.001 1 0 "[ ]" 1
192 1 26 VAL QG 1 72 ILE MG 2.600 . 2.700 1.766 1.766 1.766 0.134 1 0 "[ ]" 1
193 1 29 ILE QG 1 61 LEU QD 2.400 . 2.700 1.883 1.883 1.883 0.017 1 0 "[ ]" 1
194 1 43 LEU H 1 44 SER H 5.000 . 5.800 4.529 4.529 4.529 . 0 0 "[ ]" 1
195 1 6 ALA H 1 7 VAL H 5.000 . 5.800 4.612 4.612 4.612 . 0 0 "[ ]" 1
196 1 15 ALA H 1 55 TRP HD1 3.000 . 3.500 2.239 2.239 2.239 . 0 0 "[ ]" 1
197 1 5 THR H 1 6 ALA H 3.000 . 3.500 2.746 2.746 2.746 . 0 0 "[ ]" 1
198 1 44 SER H 1 45 ALA H 5.000 . 5.800 4.469 4.469 4.469 . 0 0 "[ ]" 1
199 1 30 SER H 1 31 GLN H 5.000 . 5.800 2.875 2.875 2.875 . 0 0 "[ ]" 1
200 1 10 THR H 1 11 PHE H 5.000 . 5.800 4.421 4.421 4.421 . 0 0 "[ ]" 1
201 1 11 PHE H 1 12 ASP H 5.000 . 5.800 4.503 4.503 4.503 . 0 0 "[ ]" 1
202 1 12 ASP H 1 13 LEU H 5.000 . 5.800 3.951 3.951 3.951 . 0 0 "[ ]" 1
203 1 13 LEU H 1 14 THR H 5.000 . 5.800 4.381 4.381 4.381 . 0 0 "[ ]" 1
204 1 105 ASP H 1 106 THR H 5.000 . 5.800 4.365 4.365 4.365 . 0 0 "[ ]" 1
205 1 75 GLU H 1 76 SER H 5.000 . 5.800 4.509 4.509 4.509 . 0 0 "[ ]" 1
206 1 24 TYR H 1 25 LEU H 5.000 . 5.800 4.528 4.528 4.528 . 0 0 "[ ]" 1
207 1 14 THR H 1 15 ALA H 5.000 . 5.800 4.359 4.359 4.359 . 0 0 "[ ]" 1
208 1 41 ILE H 1 42 ALA H 5.000 . 5.800 3.661 3.661 3.661 . 0 0 "[ ]" 1
209 1 104 THR H 1 105 ASP H 5.000 . 5.800 4.605 4.605 4.605 . 0 0 "[ ]" 1
210 1 103 VAL H 1 104 THR H 5.000 . 5.800 3.177 3.177 3.177 . 0 0 "[ ]" 1
211 1 102 THR H 1 103 VAL H 5.000 . 5.800 4.471 4.471 4.471 . 0 0 "[ ]" 1
212 1 106 THR H 1 107 TRP H 5.000 . 5.800 4.306 4.306 4.306 . 0 0 "[ ]" 1
213 1 15 ALA H 1 16 THR H 5.000 . 5.800 3.884 3.884 3.884 . 0 0 "[ ]" 1
214 1 84 SER H 1 85 ASP H 5.000 . 5.800 2.701 2.701 2.701 . 0 0 "[ ]" 1
215 1 80 VAL H 1 81 GLU H 5.000 . 5.800 4.427 4.427 4.427 . 0 0 "[ ]" 1
216 1 46 ASP H 1 47 LYS H 5.000 . 5.800 2.981 2.981 2.981 . 0 0 "[ ]" 1
217 1 8 ALA H 1 9 VAL H 5.000 . 5.800 4.399 4.399 4.399 . 0 0 "[ ]" 1
218 1 39 ASP H 1 40 GLY H 2.400 . 2.700 2.751 2.751 2.751 0.051 1 0 "[ ]" 1
219 1 45 ALA H 1 46 ASP H 3.600 . 4.400 3.518 3.518 3.518 . 0 0 "[ ]" 1
220 1 49 THR H 1 50 SER H 3.600 . 4.400 2.122 2.122 2.122 . 0 0 "[ ]" 1
221 1 37 THR H 1 38 SER H 3.600 . 4.400 2.887 2.887 2.887 . 0 0 "[ ]" 1
222 1 36 GLU H 1 37 THR H 3.600 . 4.400 3.027 3.027 3.027 . 0 0 "[ ]" 1
223 1 99 SER H 1 100 THR H 3.600 . 4.400 2.858 2.858 2.858 . 0 0 "[ ]" 1
224 1 79 SER H 1 80 VAL H 5.000 . 5.800 3.961 3.961 3.961 . 0 0 "[ ]" 1
225 1 78 ASP H 1 79 SER H 3.000 . 3.500 3.345 3.345 3.345 . 0 0 "[ ]" 1
226 1 20 GLY H 1 21 GLU H 5.000 . 5.800 2.215 2.215 2.215 . 0 0 "[ ]" 1
227 1 42 ALA H 1 43 LEU H 5.000 . 5.800 4.544 4.544 4.544 . 0 0 "[ ]" 1
228 1 38 SER H 1 39 ASP H 2.600 . 3.000 2.802 2.802 2.802 . 0 0 "[ ]" 1
229 1 50 SER H 1 51 SER H 3.000 . 3.500 3.813 3.813 3.813 0.313 1 0 "[ ]" 1
230 1 90 TYR QE 1 91 THR H 5.000 . 5.800 5.003 5.003 5.003 . 0 0 "[ ]" 1
231 1 90 TYR QD 1 91 THR H 3.000 . 3.500 3.497 3.497 3.497 . 0 0 "[ ]" 1
232 1 32 LEU H 1 33 GLY H 3.600 . 4.400 3.024 3.024 3.024 . 0 0 "[ ]" 1
233 1 48 TYR H 1 48 TYR QE 3.600 . 4.400 4.547 4.547 4.547 0.147 1 0 "[ ]" 1
234 1 48 TYR H 1 48 TYR QD 2.600 . 3.000 2.761 2.761 2.761 . 0 0 "[ ]" 1
235 1 48 TYR QD 1 55 TRP HD1 3.600 . 4.400 5.094 5.094 5.094 0.694 1 1 [+] 1
236 1 48 TYR QE 1 55 TRP HD1 5.000 . 5.800 4.596 4.596 4.596 . 0 0 "[ ]" 1
237 1 24 TYR QD 1 43 LEU H 3.000 . 3.500 4.966 4.966 4.966 1.466 1 1 [+] 1
238 1 56 TYR HA 1 56 TYR QD 2.600 . 3.000 3.227 3.227 3.227 0.227 1 0 "[ ]" 1
239 1 56 TYR HA 1 56 TYR QE 5.000 . 5.800 5.273 5.273 5.273 . 0 0 "[ ]" 1
240 1 19 TYR H 1 20 GLY H 5.000 . 5.800 3.118 3.118 3.118 . 0 0 "[ ]" 1
241 1 31 GLN H 1 32 LEU H 5.000 . 5.800 2.250 2.250 2.250 . 0 0 "[ ]" 1
242 1 34 ASP H 1 35 TRP H 3.000 . 3.500 2.909 2.909 2.909 . 0 0 "[ ]" 1
243 1 33 GLY H 1 34 ASP H 2.600 . 3.000 3.054 3.054 3.054 0.054 1 0 "[ ]" 1
244 1 51 SER H 1 52 ASP H 2.400 . 2.700 2.288 2.288 2.288 . 0 0 "[ ]" 1
245 1 35 TRP H 1 36 GLU H 5.000 . 5.800 2.205 2.205 2.205 . 0 0 "[ ]" 1
246 1 48 TYR H 1 49 THR H 5.000 . 5.800 4.665 4.665 4.665 . 0 0 "[ ]" 1
247 1 27 GLY H 1 28 SER H 5.000 . 5.800 4.604 4.604 4.604 . 0 0 "[ ]" 1
248 1 77 ASP H 1 78 ASP H 2.400 . 2.700 2.812 2.812 2.812 0.112 1 0 "[ ]" 1
249 1 40 GLY H 1 41 ILE H 3.000 . 3.500 3.708 3.708 3.708 0.208 1 0 "[ ]" 1
250 1 31 GLN H 1 33 GLY H 3.600 . 4.400 4.725 4.725 4.725 0.325 1 0 "[ ]" 1
251 1 82 TRP H 1 83 GLU H 3.600 . 4.400 4.156 4.156 4.156 . 0 0 "[ ]" 1
252 1 83 GLU H 1 84 SER H 5.000 . 5.800 4.025 4.025 4.025 . 0 0 "[ ]" 1
253 1 76 SER H 1 77 ASP H 3.000 . 3.500 2.393 2.393 2.393 . 0 0 "[ ]" 1
254 1 47 LYS H 1 48 TYR H 3.600 . 4.400 2.314 2.314 2.314 . 0 0 "[ ]" 1
255 1 48 TYR QD 1 49 THR H 3.000 . 3.500 3.750 3.750 3.750 0.250 1 0 "[ ]" 1
256 1 46 ASP H 1 56 TYR QE 5.000 . 5.800 2.935 2.935 2.935 . 0 0 "[ ]" 1
257 1 24 TYR QD 1 26 VAL H 3.600 . 4.400 3.330 3.330 3.330 . 0 0 "[ ]" 1
258 1 90 TYR H 1 91 THR H 5.000 . 5.800 4.293 4.293 4.293 . 0 0 "[ ]" 1
259 1 56 TYR H 1 56 TYR QD 2.600 . 3.000 1.497 1.497 1.497 0.403 1 0 "[ ]" 1
260 1 56 TYR H 1 56 TYR QE 2.600 . 3.000 3.612 3.612 3.612 0.612 1 1 [+] 1
261 1 56 TYR QD 1 57 VAL H 3.600 . 4.400 3.030 3.030 3.030 . 0 0 "[ ]" 1
262 1 56 TYR QE 1 57 VAL H 5.000 . 5.800 4.248 4.248 4.248 . 0 0 "[ ]" 1
263 1 24 TYR QD 1 42 ALA H 2.400 . 2.700 4.262 4.262 4.262 1.562 1 1 [+] 1
264 1 91 THR H 1 92 VAL H 5.000 . 5.800 3.701 3.701 3.701 . 0 0 "[ ]" 1
265 1 24 TYR QD 1 74 ILE H 2.600 . 3.000 3.285 3.285 3.285 0.285 1 0 "[ ]" 1
266 1 69 TYR H 1 69 TYR QD 5.000 . 5.800 3.427 3.427 3.427 . 0 0 "[ ]" 1
267 1 24 TYR H 1 24 TYR QD 2.400 . 2.700 3.638 3.638 3.638 0.938 1 1 [+] 1
268 1 29 ILE H 1 30 SER H 5.000 . 5.800 4.365 4.365 4.365 . 0 0 "[ ]" 1
269 1 24 TYR QD 1 25 LEU H 2.400 . 2.700 2.119 2.119 2.119 . 0 0 "[ ]" 1
270 1 11 PHE H 1 11 PHE QD 2.400 . 2.700 1.729 1.729 1.729 0.171 1 0 "[ ]" 1
271 1 11 PHE H 1 11 PHE QE 5.000 . 5.800 3.767 3.767 3.767 . 0 0 "[ ]" 1
272 1 48 TYR QD 1 55 TRP H 3.000 . 3.500 3.260 3.260 3.260 . 0 0 "[ ]" 1
273 1 48 TYR QE 1 55 TRP H 5.000 . 5.800 3.586 3.586 3.586 . 0 0 "[ ]" 1
274 1 47 LYS H 1 56 TYR QD 5.000 . 5.800 4.514 4.514 4.514 . 0 0 "[ ]" 1
275 1 47 LYS H 1 56 TYR QE 3.600 . 4.400 4.176 4.176 4.176 . 0 0 "[ ]" 1
276 1 47 LYS H 1 48 TYR QD 5.000 . 5.800 4.727 4.727 4.727 . 0 0 "[ ]" 1
277 1 69 TYR H 1 70 LYS H 5.000 . 5.800 2.998 2.998 2.998 . 0 0 "[ ]" 1
278 1 75 GLU H 1 79 SER H 5.000 . 5.800 4.154 4.154 4.154 . 0 0 "[ ]" 1
279 1 102 THR HA 1 103 VAL HB 3.600 . 4.400 4.727 4.727 4.727 0.327 1 0 "[ ]" 1
280 1 25 LEU QB 1 69 TYR HA 5.000 . 5.800 5.627 5.627 5.627 . 0 0 "[ ]" 1
281 1 104 THR MG 1 105 ASP HA 3.600 . 4.400 4.812 4.812 4.812 0.412 1 0 "[ ]" 1
282 1 25 LEU QB 1 71 PHE HA 5.000 . 5.800 4.373 4.373 4.373 . 0 0 "[ ]" 1
283 1 57 VAL MG2 1 58 THR HA 3.600 . 4.400 2.894 2.894 2.894 . 0 0 "[ ]" 1
284 1 9 VAL MG2 1 100 THR HA 3.600 . 4.400 3.725 3.725 3.725 . 0 0 "[ ]" 1
285 1 9 VAL MG1 1 100 THR HA 3.000 . 3.500 3.722 3.722 3.722 0.222 1 0 "[ ]" 1
286 1 10 THR HA 1 58 THR MG . . 3.500 3.351 3.351 3.351 . 0 0 "[ ]" 1
287 1 58 THR HA 1 59 VAL QG 3.600 . 4.400 3.661 3.661 3.661 . 0 0 "[ ]" 1
288 1 25 LEU HG 1 69 TYR HA 5.000 . 5.800 5.561 5.561 5.561 . 0 0 "[ ]" 1
289 1 25 LEU HG 1 71 PHE HA 5.000 . 5.800 3.092 3.092 3.092 . 0 0 "[ ]" 1
290 1 66 SER HA 1 91 THR MG 2.600 . 3.000 2.326 2.326 2.326 . 0 0 "[ ]" 1
291 1 102 THR HA 1 103 VAL MG1 5.000 . 5.800 5.065 5.065 5.065 . 0 0 "[ ]" 1
292 1 102 THR HA 1 103 VAL MG2 3.600 . 4.400 2.594 2.594 2.594 . 0 0 "[ ]" 1
293 1 22 ASN HA 1 23 ILE MG 3.600 . 4.400 4.052 4.052 4.052 . 0 0 "[ ]" 1
294 1 25 LEU QD 1 69 TYR HA 3.000 . 3.500 3.494 3.494 3.494 . 0 0 "[ ]" 1
295 1 22 ASN HA 1 23 ILE MD 5.000 . 5.800 5.643 5.643 5.643 . 0 0 "[ ]" 1
296 1 25 LEU QD 1 71 PHE HA 5.000 . 5.800 3.812 3.812 3.812 . 0 0 "[ ]" 1
297 1 68 GLU HA 1 69 TYR HA 3.600 . 4.400 4.476 4.476 4.476 0.076 1 0 "[ ]" 1
298 1 104 THR HA 1 105 ASP HA 5.000 . 5.800 4.423 4.423 4.423 . 0 0 "[ ]" 1
299 1 72 ILE HA 1 73 ARG HA 5.000 . 5.800 4.419 4.419 4.419 . 0 0 "[ ]" 1
300 1 58 THR HA 1 59 VAL HA 5.000 . 5.800 4.477 4.477 4.477 . 0 0 "[ ]" 1
301 1 57 VAL HA 1 58 THR HA 5.000 . 5.800 4.530 4.530 4.530 . 0 0 "[ ]" 1
302 1 9 VAL HA 1 100 THR HA 5.000 . 5.800 3.480 3.480 3.480 . 0 0 "[ ]" 1
303 1 13 LEU HA 1 106 THR HB 3.000 . 3.500 3.588 3.588 3.588 0.088 1 0 "[ ]" 1
304 1 66 SER HA 1 91 THR HB 5.000 . 5.800 4.310 4.310 4.310 . 0 0 "[ ]" 1
305 1 12 ASP HA 1 56 TYR HB3 5.000 . 5.800 4.371 4.371 4.371 . 0 0 "[ ]" 1
306 1 12 ASP HA 1 56 TYR HB2 5.000 . 5.800 3.610 3.610 3.610 . 0 0 "[ ]" 1
307 1 68 GLU HA 1 69 TYR QB 5.000 . 5.800 3.962 3.962 3.962 . 0 0 "[ ]" 1
308 1 68 GLU HA 1 89 GLU QG 5.000 . 5.800 4.767 4.767 4.767 . 0 0 "[ ]" 1
309 1 68 GLU HA 1 89 GLU QB 5.000 . 5.800 2.923 2.923 2.923 . 0 0 "[ ]" 1
310 1 58 THR HA 1 59 VAL HB 5.000 . 5.800 5.182 5.182 5.182 . 0 0 "[ ]" 1
311 1 68 GLU QB 1 89 GLU HA 5.000 . 5.800 4.137 4.137 4.137 . 0 0 "[ ]" 1
312 1 72 ILE QG 1 82 TRP HE1 2.600 . 3.000 3.368 3.368 3.368 0.368 1 0 "[ ]" 1
313 1 72 ILE MG 1 82 TRP HE1 3.600 . 4.400 3.516 3.516 3.516 . 0 0 "[ ]" 1
314 1 72 ILE MD 1 82 TRP HE1 3.600 . 4.400 3.600 3.600 3.600 . 0 0 "[ ]" 1
315 1 80 VAL HB 1 82 TRP HE1 3.000 . 3.500 2.489 2.489 2.489 . 0 0 "[ ]" 1
316 1 80 VAL MG1 1 82 TRP HE1 2.400 . 2.700 2.625 2.625 2.625 . 0 0 "[ ]" 1
317 1 80 VAL MG2 1 82 TRP HE1 2.600 . 3.000 2.070 2.070 2.070 . 0 0 "[ ]" 1
318 1 28 SER H 1 35 TRP HE1 5.000 . 5.800 4.150 4.150 4.150 . 0 0 "[ ]" 1
319 1 28 SER HA 1 35 TRP HE1 3.000 . 3.500 2.192 2.192 2.192 . 0 0 "[ ]" 1
320 1 29 ILE HA 1 35 TRP HE1 5.000 . 5.800 5.679 5.679 5.679 . 0 0 "[ ]" 1
321 1 83 GLU HA 1 107 TRP HE1 5.000 . 5.800 5.872 5.872 5.872 0.072 1 0 "[ ]" 1
322 1 36 GLU HA 1 38 SER H 5.000 . 5.800 3.208 3.208 3.208 . 0 0 "[ ]" 1
323 1 21 GLU HA 1 76 SER H 5.000 . 5.800 4.387 4.387 4.387 . 0 0 "[ ]" 1
324 1 45 ALA HA 1 47 LYS H 5.000 . 5.800 4.146 4.146 4.146 . 0 0 "[ ]" 1
325 1 44 SER HA 1 46 ASP H 5.000 . 5.800 4.621 4.621 4.621 . 0 0 "[ ]" 1
326 1 14 THR HB 1 107 TRP H 3.600 . 4.400 3.549 3.549 3.549 . 0 0 "[ ]" 1
327 1 44 SER H 1 57 VAL HB 5.000 . 5.800 3.741 3.741 3.741 . 0 0 "[ ]" 1
328 1 44 SER H 1 57 VAL MG1 5.000 . 5.800 4.648 4.648 4.648 . 0 0 "[ ]" 1
329 1 44 SER H 1 57 VAL MG2 5.000 . 5.800 4.920 4.920 4.920 . 0 0 "[ ]" 1
330 1 43 LEU HG 1 58 THR H 5.000 . 5.800 5.178 5.178 5.178 . 0 0 "[ ]" 1
331 1 36 GLU HB3 1 38 SER H 3.000 . 3.500 3.523 3.523 3.523 0.023 1 0 "[ ]" 1
332 1 36 GLU HB2 1 38 SER H 3.600 . 4.400 4.540 4.540 4.540 0.140 1 0 "[ ]" 1
333 1 36 GLU QG 1 38 SER H 2.400 . 2.700 2.335 2.335 2.335 . 0 0 "[ ]" 1
334 1 23 ILE MD 1 55 TRP HE1 3.000 . 3.500 3.465 3.465 3.465 . 0 0 "[ ]" 1
335 1 13 LEU QD 1 15 ALA H 5.000 . 5.800 3.145 3.145 3.145 . 0 0 "[ ]" 1
336 1 13 LEU QD 1 105 ASP H 3.600 . 4.400 4.502 4.502 4.502 0.102 1 0 "[ ]" 1
337 1 23 ILE MD 1 74 ILE H 3.600 . 4.400 4.794 4.794 4.794 0.394 1 0 "[ ]" 1
338 1 28 SER H 1 32 LEU QD 3.000 . 3.500 3.743 3.743 3.743 0.243 1 0 "[ ]" 1
339 1 9 VAL MG1 1 102 THR H 3.600 . 4.400 3.234 3.234 3.234 . 0 0 "[ ]" 1
340 1 13 LEU QD 1 107 TRP H 3.600 . 4.400 1.920 1.920 1.920 . 0 0 "[ ]" 1
341 1 11 PHE QD 1 58 THR HA 3.600 . 4.400 3.290 3.290 3.290 . 0 0 "[ ]" 1
342 1 22 ASN HA 1 24 TYR QD 3.600 . 4.400 5.365 5.365 5.365 0.965 1 1 [+] 1
343 1 29 ILE HA 1 35 TRP HD1 5.000 . 5.800 6.045 6.045 6.045 0.245 1 0 "[ ]" 1
344 1 23 ILE HA 1 24 TYR QD 3.000 . 3.500 4.421 4.421 4.421 0.921 1 1 [+] 1
345 1 37 THR HA 1 39 ASP H 3.600 . 4.400 3.881 3.881 3.881 . 0 0 "[ ]" 1
346 1 28 SER HA 1 35 TRP HD1 2.400 . 2.700 3.252 3.252 3.252 0.552 1 1 [+] 1
347 1 28 SER QB 1 35 TRP HD1 3.600 . 4.400 4.166 4.166 4.166 . 0 0 "[ ]" 1
348 1 27 GLY QA 1 69 TYR QD 3.600 . 4.400 3.519 3.519 3.519 . 0 0 "[ ]" 1
349 1 90 TYR QD 1 92 VAL HA 2.600 . 3.000 2.841 2.841 2.841 . 0 0 "[ ]" 1
350 1 24 TYR QD 1 25 LEU HA 3.600 . 4.400 4.282 4.282 4.282 . 0 0 "[ ]" 1
351 1 24 TYR QD 1 41 ILE HA 2.600 . 3.000 4.381 4.381 4.381 1.381 1 1 [+] 1
352 1 24 TYR QD 1 40 GLY QA 2.600 . 3.000 2.166 2.166 2.166 . 0 0 "[ ]" 1
353 1 24 TYR QD 1 42 ALA HA 2.400 . 2.700 3.575 3.575 3.575 0.875 1 1 [+] 1
354 1 24 TYR QD 1 42 ALA MB 2.400 . 2.700 3.146 3.146 3.146 0.446 1 0 "[ ]" 1
355 1 24 TYR QD 1 74 ILE HB 2.400 . 2.700 1.756 1.756 1.756 0.144 1 0 "[ ]" 1
356 1 90 TYR QE 1 92 VAL HA 2.400 . 2.700 2.525 2.525 2.525 . 0 0 "[ ]" 1
357 1 90 TYR QE 1 92 VAL HB 3.600 . 4.400 4.483 4.483 4.483 0.083 1 0 "[ ]" 1
358 1 26 VAL HB 1 36 GLU H 5.000 . 5.800 4.142 4.142 4.142 . 0 0 "[ ]" 1
359 1 80 VAL HB 1 82 TRP HD1 5.000 . 5.800 1.979 1.979 1.979 . 0 0 "[ ]" 1
360 1 81 GLU QB 1 82 TRP HD1 5.000 . 5.800 4.784 4.784 4.784 . 0 0 "[ ]" 1
361 1 81 GLU QG 1 82 TRP HD1 3.600 . 4.400 4.819 4.819 4.819 0.419 1 0 "[ ]" 1
362 1 90 TYR QD 1 92 VAL MG1 2.600 . 3.000 3.221 3.221 3.221 0.221 1 0 "[ ]" 1
363 1 90 TYR QD 1 92 VAL MG2 2.400 . 2.700 1.815 1.815 1.815 0.085 1 0 "[ ]" 1
364 1 90 TYR QE 1 92 VAL MG1 2.400 . 2.700 2.267 2.267 2.267 . 0 0 "[ ]" 1
365 1 90 TYR QE 1 92 VAL MG2 2.400 . 2.700 2.634 2.634 2.634 . 0 0 "[ ]" 1
366 1 43 LEU QB 1 56 TYR QD 5.000 . 5.800 3.255 3.255 3.255 . 0 0 "[ ]" 1
367 1 43 LEU QB 1 56 TYR QE 5.000 . 5.800 4.621 4.621 4.621 . 0 0 "[ ]" 1
368 1 12 ASP HB3 1 56 TYR HA 5.000 . 5.800 4.315 4.315 4.315 . 0 0 "[ ]" 1
369 1 22 ASN QB 1 24 TYR QD 2.600 . 3.000 2.901 2.901 2.901 . 0 0 "[ ]" 1
370 1 26 VAL QG 1 36 GLU H . . 3.500 1.801 1.801 1.801 0.099 1 0 "[ ]" 1
371 1 23 ILE MD 1 55 TRP HD1 2.600 . 3.000 3.574 3.574 3.574 0.574 1 1 [+] 1
372 1 13 LEU QD 1 55 TRP HD1 3.000 . 3.500 3.571 3.571 3.571 0.071 1 0 "[ ]" 1
373 1 31 GLN QE 1 32 LEU QD 5.000 . 5.800 2.208 2.208 2.208 . 0 0 "[ ]" 1
374 1 31 GLN QE 1 61 LEU QD 3.000 . 3.500 2.542 2.542 2.542 . 0 0 "[ ]" 1
375 1 26 VAL QG 1 35 TRP H 3.000 . 3.500 2.440 2.440 2.440 . 0 0 "[ ]" 1
376 1 26 VAL QG 1 35 TRP HZ2 5.000 . 5.800 4.893 4.893 4.893 . 0 0 "[ ]" 1
377 1 26 VAL QG 1 35 TRP HE3 2.600 . 3.000 3.088 3.088 3.088 0.088 1 0 "[ ]" 1
378 1 26 VAL QG 1 35 TRP HD1 5.000 . 5.800 4.901 4.901 4.901 . 0 0 "[ ]" 1
379 1 26 VAL QG 1 82 TRP HZ2 5.000 . 5.800 3.155 3.155 3.155 . 0 0 "[ ]" 1
380 1 26 VAL QG 1 82 TRP HZ3 2.400 . 2.700 2.296 2.296 2.296 . 0 0 "[ ]" 1
381 1 26 VAL QG 1 82 TRP HH2 2.400 . 2.700 2.179 2.179 2.179 . 0 0 "[ ]" 1
382 1 72 ILE MD 1 82 TRP HD1 5.000 . 5.800 4.584 4.584 4.584 . 0 0 "[ ]" 1
383 1 72 ILE MD 1 82 TRP HE3 5.000 . 5.800 4.311 4.311 4.311 . 0 0 "[ ]" 1
384 1 72 ILE MD 1 82 TRP HZ2 3.000 . 3.500 3.198 3.198 3.198 . 0 0 "[ ]" 1
385 1 72 ILE MD 1 82 TRP HH2 5.000 . 5.800 3.786 3.786 3.786 . 0 0 "[ ]" 1
386 1 23 ILE MD 1 107 TRP HZ2 5.000 . 5.800 4.061 4.061 4.061 . 0 0 "[ ]" 1
387 1 72 ILE MG 1 82 TRP HD1 3.000 . 3.500 3.420 3.420 3.420 . 0 0 "[ ]" 1
388 1 80 VAL MG1 1 82 TRP HD1 2.400 . 2.700 2.637 2.637 2.637 . 0 0 "[ ]" 1
389 1 80 VAL MG2 1 82 TRP HD1 2.600 . 3.000 3.361 3.361 3.361 0.361 1 0 "[ ]" 1
390 1 23 ILE MD 1 107 TRP HZ3 3.600 . 4.400 4.591 4.591 4.591 0.191 1 0 "[ ]" 1
391 1 11 PHE QD 1 103 VAL MG1 2.400 . 2.700 1.844 1.844 1.844 0.056 1 0 "[ ]" 1
392 1 11 PHE QD 1 103 VAL MG2 2.400 . 2.700 2.740 2.740 2.740 0.040 1 0 "[ ]" 1
393 1 90 TYR QD 1 103 VAL MG2 2.400 . 2.700 2.924 2.924 2.924 0.224 1 0 "[ ]" 1
394 1 9 VAL MG1 1 11 PHE QD 5.000 . 5.800 4.354 4.354 4.354 . 0 0 "[ ]" 1
395 1 11 PHE QD 1 32 LEU QD 5.000 . 5.800 4.856 4.856 4.856 . 0 0 "[ ]" 1
396 1 9 VAL MG1 1 90 TYR QD 2.400 . 2.700 2.763 2.763 2.763 0.063 1 0 "[ ]" 1
397 1 32 LEU QD 1 69 TYR QD 5.000 . 5.800 2.898 2.898 2.898 . 0 0 "[ ]" 1
398 1 32 LEU QD 1 69 TYR QE 3.600 . 4.400 2.331 2.331 2.331 . 0 0 "[ ]" 1
399 1 11 PHE QD 1 13 LEU QD 5.000 . 5.800 5.909 5.909 5.909 0.109 1 0 "[ ]" 1
400 1 72 ILE MD 1 82 TRP HZ3 5.000 . 5.800 4.274 4.274 4.274 . 0 0 "[ ]" 1
401 1 61 LEU QD 1 69 TYR QD 5.000 . 5.800 4.250 4.250 4.250 . 0 0 "[ ]" 1
402 1 61 LEU QD 1 69 TYR QE 5.000 . 5.800 2.609 2.609 2.609 . 0 0 "[ ]" 1
403 1 11 PHE QD 1 41 ILE MG 5.000 . 5.800 3.400 3.400 3.400 . 0 0 "[ ]" 1
404 1 11 PHE QD 1 41 ILE MD 5.000 . 5.800 3.414 3.414 3.414 . 0 0 "[ ]" 1
405 1 90 TYR QE 1 103 VAL MG1 3.000 . 3.500 3.575 3.575 3.575 0.075 1 0 "[ ]" 1
406 1 90 TYR QE 1 103 VAL MG2 2.400 . 2.700 2.398 2.398 2.398 . 0 0 "[ ]" 1
407 1 11 PHE QE 1 103 VAL MG1 3.000 . 3.500 2.341 2.341 2.341 . 0 0 "[ ]" 1
408 1 11 PHE QE 1 103 VAL MG2 5.000 . 5.800 2.389 2.389 2.389 . 0 0 "[ ]" 1
409 1 11 PHE HZ 1 103 VAL MG2 2.600 . 3.000 3.208 3.208 3.208 0.208 1 0 "[ ]" 1
410 1 11 PHE QE 1 25 LEU QD 5.000 . 5.800 2.413 2.413 2.413 . 0 0 "[ ]" 1
411 1 22 ASN QD 1 25 LEU QD 5.000 . 5.800 5.834 5.834 5.834 0.034 1 0 "[ ]" 1
412 1 9 VAL MG1 1 90 TYR QE 2.400 . 2.700 1.811 1.811 1.811 0.089 1 0 "[ ]" 1
413 1 9 VAL MG1 1 11 PHE HZ 5.000 . 5.800 4.023 4.023 4.023 . 0 0 "[ ]" 1
414 1 9 VAL MG1 1 11 PHE QE 5.000 . 5.800 3.649 3.649 3.649 . 0 0 "[ ]" 1
415 1 11 PHE HZ 1 32 LEU QD 5.000 . 5.800 3.385 3.385 3.385 . 0 0 "[ ]" 1
416 1 11 PHE QE 1 32 LEU QD 5.000 . 5.800 3.456 3.456 3.456 . 0 0 "[ ]" 1
417 1 29 ILE H 1 32 LEU QD 5.000 . 5.800 3.783 3.783 3.783 . 0 0 "[ ]" 1
418 1 29 ILE H 1 61 LEU QD 3.000 . 3.500 4.052 4.052 4.052 0.552 1 1 [+] 1
419 1 11 PHE QE 1 41 ILE MG 5.000 . 5.800 2.519 2.519 2.519 . 0 0 "[ ]" 1
420 1 11 PHE QE 1 41 ILE MD 2.400 . 2.700 2.516 2.516 2.516 . 0 0 "[ ]" 1
421 1 11 PHE HZ 1 41 ILE MG 2.400 . 2.700 2.827 2.827 2.827 0.127 1 0 "[ ]" 1
422 1 11 PHE HZ 1 41 ILE MD 2.400 . 2.700 2.494 2.494 2.494 . 0 0 "[ ]" 1
423 1 11 PHE QD 1 43 LEU QB 5.000 . 5.800 5.546 5.546 5.546 . 0 0 "[ ]" 1
424 1 9 VAL HB 1 11 PHE QD 5.000 . 5.800 3.932 3.932 3.932 . 0 0 "[ ]" 1
425 1 23 ILE MD 1 73 ARG HA 3.000 . 3.500 3.513 3.513 3.513 0.013 1 0 "[ ]" 1
426 1 23 ILE MD 1 54 LEU QD 5.000 . 5.800 5.409 5.409 5.409 . 0 0 "[ ]" 1
427 1 72 ILE MG 1 82 TRP HA 2.400 . 2.700 1.854 1.854 1.854 0.046 1 0 "[ ]" 1
428 1 13 LEU QD 1 43 LEU QD 3.000 . 3.500 2.626 2.626 2.626 . 0 0 "[ ]" 1
429 1 11 PHE QB 1 25 LEU QD 2.600 . 3.000 2.219 2.219 2.219 . 0 0 "[ ]" 1
430 1 13 LEU QD 1 55 TRP QB 5.000 . 5.800 3.203 3.203 3.203 . 0 0 "[ ]" 1
431 1 13 LEU QD 1 14 THR HA 2.600 . 3.000 3.247 3.247 3.247 0.247 1 0 "[ ]" 1
432 1 61 LEU QD 1 92 VAL MG1 3.000 . 3.500 3.723 3.723 3.723 0.223 1 0 "[ ]" 1
433 1 29 ILE QG 1 32 LEU QD 3.600 . 4.400 4.168 4.168 4.168 . 0 0 "[ ]" 1
434 1 26 VAL HA 1 32 LEU QD 3.600 . 4.400 3.622 3.622 3.622 . 0 0 "[ ]" 1
435 1 45 ALA MB 1 48 TYR QB 3.600 . 4.400 1.506 1.506 1.506 0.394 1 0 "[ ]" 1
436 1 26 VAL HB 1 37 THR HA 3.600 . 4.400 2.248 2.248 2.248 . 0 0 "[ ]" 1
437 1 26 VAL QG 1 37 THR HA 2.600 . 3.000 1.790 1.790 1.790 0.110 1 0 "[ ]" 1
438 1 26 VAL HB 1 40 GLY H 5.000 . 5.800 4.741 4.741 4.741 . 0 0 "[ ]" 1
439 1 26 VAL QG 1 40 GLY H 5.000 . 5.800 3.756 3.756 3.756 . 0 0 "[ ]" 1
440 1 37 THR HA 1 40 GLY H 3.600 . 4.400 3.270 3.270 3.270 . 0 0 "[ ]" 1
441 1 33 GLY H 1 37 THR HA 5.000 . 5.800 6.143 6.143 6.143 0.343 1 0 "[ ]" 1
442 1 37 THR HA 1 40 GLY QA 3.000 . 3.500 2.885 2.885 2.885 . 0 0 "[ ]" 1
443 1 26 VAL HA 1 37 THR HA 5.000 . 5.800 3.584 3.584 3.584 . 0 0 "[ ]" 1
444 1 36 GLU HA 1 37 THR HA 3.600 . 4.400 4.560 4.560 4.560 0.160 1 0 "[ ]" 1
445 1 29 ILE MD 1 31 GLN HB3 5.000 . 5.800 5.093 5.093 5.093 . 0 0 "[ ]" 1
446 1 29 ILE MD 1 31 GLN HB2 5.000 . 5.800 4.593 4.593 4.593 . 0 0 "[ ]" 1
447 1 24 TYR QB 1 72 ILE MD 3.000 . 3.500 1.722 1.722 1.722 0.178 1 0 "[ ]" 1
448 1 61 LEU HA 1 62 PRO QD 5.000 . 5.800 1.888 1.888 1.888 0.012 1 0 "[ ]" 1
449 1 61 LEU QD 1 62 PRO QD 2.600 . 3.000 3.111 3.111 3.111 0.111 1 0 "[ ]" 1
450 1 37 THR HA 1 72 ILE MD 3.600 . 4.400 2.248 2.248 2.248 . 0 0 "[ ]" 1
451 1 74 ILE MD 1 79 SER QB 2.600 . 3.000 3.171 3.171 3.171 0.171 1 0 "[ ]" 1
452 1 45 ALA MB 1 52 ASP HA 2.600 . 3.000 1.797 1.797 1.797 0.103 1 0 "[ ]" 1
453 1 12 ASP HA 1 57 VAL MG1 2.600 . 3.000 3.116 3.116 3.116 0.116 1 0 "[ ]" 1
454 1 24 TYR HA 1 43 LEU QD 2.600 . 3.000 2.894 2.894 2.894 . 0 0 "[ ]" 1
455 1 8 ALA MB 1 100 THR HA 3.000 . 3.500 3.376 3.376 3.376 . 0 0 "[ ]" 1
456 1 7 VAL MG1 1 100 THR HA . . 2.700 2.740 2.740 2.740 0.040 1 0 "[ ]" 1
457 1 23 ILE MD 1 71 PHE QE 5.000 . 5.800 3.295 3.295 3.295 . 0 0 "[ ]" 1
458 1 23 ILE MD 1 71 PHE HZ 5.000 . 5.800 3.319 3.319 3.319 . 0 0 "[ ]" 1
459 1 11 PHE QE 1 59 VAL HB 2.600 . 3.000 3.028 3.028 3.028 0.028 1 0 "[ ]" 1
460 1 11 PHE QE 1 59 VAL QG 2.600 . 3.000 2.527 2.527 2.527 . 0 0 "[ ]" 1
461 1 9 VAL HB 1 11 PHE QE 2.600 . 3.000 2.955 2.955 2.955 . 0 0 "[ ]" 1
462 1 9 VAL MG2 1 11 PHE QE 2.600 . 3.000 3.125 3.125 3.125 0.125 1 0 "[ ]" 1
463 1 12 ASP H 1 12 ASP HB3 3.000 . 3.500 3.652 3.652 3.652 0.152 1 0 "[ ]" 1
464 1 12 ASP H 1 12 ASP HB2 3.600 . 4.400 2.584 2.584 2.584 . 0 0 "[ ]" 1
465 1 19 TYR H 1 19 TYR HB3 3.000 . 3.500 3.735 3.735 3.735 0.235 1 0 "[ ]" 1
466 1 19 TYR H 1 19 TYR HB2 3.000 . 3.500 2.813 2.813 2.813 . 0 0 "[ ]" 1
467 1 21 GLU H 1 21 GLU HB2 3.600 . 4.400 4.076 4.076 4.076 . 0 0 "[ ]" 1
468 1 31 GLN HA 1 31 GLN HB3 2.600 . 3.000 2.991 2.991 2.991 . 0 0 "[ ]" 1
469 1 31 GLN HA 1 31 GLN HB2 3.000 . 3.500 2.703 2.703 2.703 . 0 0 "[ ]" 1
470 1 31 GLN H 1 31 GLN HB3 3.000 . 3.500 2.927 2.927 2.927 . 0 0 "[ ]" 1
471 1 31 GLN H 1 31 GLN HB2 3.000 . 3.500 2.304 2.304 2.304 . 0 0 "[ ]" 1
472 1 36 GLU HA 1 36 GLU HB3 2.600 . 3.000 3.018 3.018 3.018 0.018 1 0 "[ ]" 1
473 1 36 GLU HA 1 36 GLU HB2 3.000 . 3.500 2.626 2.626 2.626 . 0 0 "[ ]" 1
474 1 36 GLU H 1 36 GLU HB3 3.000 . 3.500 3.223 3.223 3.223 . 0 0 "[ ]" 1
475 1 36 GLU H 1 36 GLU HB2 3.000 . 3.500 3.358 3.358 3.358 . 0 0 "[ ]" 1
476 1 44 SER HA 1 44 SER HB3 3.000 . 3.500 2.973 2.973 2.973 . 0 0 "[ ]" 1
477 1 44 SER HA 1 44 SER HB2 3.000 . 3.500 2.659 2.659 2.659 . 0 0 "[ ]" 1
478 1 44 SER H 1 44 SER HB3 3.000 . 3.500 3.134 3.134 3.134 . 0 0 "[ ]" 1
479 1 44 SER H 1 44 SER HB2 3.000 . 3.500 2.980 2.980 2.980 . 0 0 "[ ]" 1
480 1 56 TYR HA 1 56 TYR HB3 3.000 . 3.500 2.650 2.650 2.650 . 0 0 "[ ]" 1
481 1 56 TYR H 1 56 TYR HB2 3.600 . 4.400 3.711 3.711 3.711 . 0 0 "[ ]" 1
482 1 77 ASP HA 1 77 ASP HB3 2.400 . 2.700 2.262 2.262 2.262 . 0 0 "[ ]" 1
483 1 77 ASP HA 1 77 ASP HB2 2.400 . 2.700 2.733 2.733 2.733 0.033 1 0 "[ ]" 1
484 1 77 ASP H 1 77 ASP HB3 3.600 . 4.400 3.323 3.323 3.323 . 0 0 "[ ]" 1
485 1 77 ASP H 1 77 ASP HB2 2.600 . 3.000 3.352 3.352 3.352 0.352 1 0 "[ ]" 1
486 1 9 VAL MG1 1 101 ALA H 3.600 . 4.400 2.139 2.139 2.139 . 0 0 "[ ]" 1
487 1 9 VAL MG2 1 101 ALA H 3.000 . 3.500 3.360 3.360 3.360 . 0 0 "[ ]" 1
488 1 54 LEU QD 1 55 TRP HD1 3.000 . 3.500 3.397 3.397 3.397 . 0 0 "[ ]" 1
489 1 15 ALA MB 1 55 TRP HD1 2.400 . 2.700 2.782 2.782 2.782 0.082 1 0 "[ ]" 1
490 1 15 ALA MB 1 107 TRP HD1 2.400 . 2.700 2.851 2.851 2.851 0.151 1 0 "[ ]" 1
491 1 54 LEU HA 1 55 TRP HD1 5.000 . 5.800 2.270 2.270 2.270 . 0 0 "[ ]" 1
492 1 14 THR HA 1 55 TRP HD1 3.000 . 3.500 3.565 3.565 3.565 0.065 1 0 "[ ]" 1
493 1 18 THR HA 1 51 SER H 5.000 . 5.800 6.096 6.096 6.096 0.296 1 0 "[ ]" 1
494 1 22 ASN HA 1 55 TRP HE3 3.000 . 3.500 2.659 2.659 2.659 . 0 0 "[ ]" 1
495 1 22 ASN HA 1 55 TRP HZ3 5.000 . 5.800 1.957 1.957 1.957 . 0 0 "[ ]" 1
496 1 22 ASN HA 1 55 TRP HH2 5.000 . 5.800 4.225 4.225 4.225 . 0 0 "[ ]" 1
497 1 22 ASN HA 1 55 TRP HZ2 5.000 . 5.800 5.941 5.941 5.941 0.141 1 0 "[ ]" 1
498 1 71 PHE QE 1 72 ILE HA 5.000 . 5.800 3.932 3.932 3.932 . 0 0 "[ ]" 1
499 1 71 PHE QD 1 72 ILE HA 5.000 . 5.800 2.686 2.686 2.686 . 0 0 "[ ]" 1
500 1 71 PHE HZ 1 72 ILE HA 5.000 . 5.800 6.114 6.114 6.114 0.314 1 0 "[ ]" 1
501 1 72 ILE HA 1 82 TRP HD1 5.000 . 5.800 4.040 4.040 4.040 . 0 0 "[ ]" 1
502 1 23 ILE H 1 55 TRP HZ3 2.600 . 3.000 2.239 2.239 2.239 . 0 0 "[ ]" 1
503 1 23 ILE H 1 55 TRP HH2 3.600 . 4.400 4.467 4.467 4.467 0.067 1 0 "[ ]" 1
504 1 23 ILE H 1 55 TRP HZ2 5.000 . 5.800 5.642 5.642 5.642 . 0 0 "[ ]" 1
505 1 107 TRP HD1 1 108 ARG H 3.600 . 4.400 4.572 4.572 4.572 0.172 1 0 "[ ]" 1
506 1 23 ILE MD 1 107 TRP HE3 3.000 . 3.500 3.631 3.631 3.631 0.131 1 0 "[ ]" 1
507 1 23 ILE MD 1 71 PHE QD 5.000 . 5.800 4.607 4.607 4.607 . 0 0 "[ ]" 1
508 1 23 ILE MD 1 107 TRP HH2 5.000 . 5.800 4.776 4.776 4.776 . 0 0 "[ ]" 1
509 1 23 ILE MD 1 55 TRP HH2 5.000 . 5.800 4.217 4.217 4.217 . 0 0 "[ ]" 1
510 1 23 ILE MD 1 55 TRP HZ2 5.000 . 5.800 3.673 3.673 3.673 . 0 0 "[ ]" 1
511 1 74 ILE MD 1 80 VAL H 5.000 . 5.800 2.798 2.798 2.798 . 0 0 "[ ]" 1
512 1 7 VAL MG1 1 100 THR H 3.600 . 4.400 4.134 4.134 4.134 . 0 0 "[ ]" 1
513 1 36 GLU HB3 1 39 ASP H 3.600 . 4.400 3.228 3.228 3.228 . 0 0 "[ ]" 1
514 1 36 GLU HB2 1 39 ASP H 5.000 . 5.800 4.936 4.936 4.936 . 0 0 "[ ]" 1
515 1 36 GLU QG 1 39 ASP H 3.000 . 3.500 3.485 3.485 3.485 . 0 0 "[ ]" 1
516 1 14 THR H 1 106 THR MG 3.000 . 3.500 3.544 3.544 3.544 0.044 1 0 "[ ]" 1
517 1 13 LEU QD 1 107 TRP HH2 2.400 . 2.700 2.953 2.953 2.953 0.253 1 0 "[ ]" 1
518 1 13 LEU QD 1 107 TRP HE3 3.000 . 3.500 1.996 1.996 1.996 . 0 0 "[ ]" 1
519 1 25 LEU QD 1 69 TYR QD 3.000 . 3.500 2.036 2.036 2.036 . 0 0 "[ ]" 1
520 1 54 LEU QD 1 56 TYR QD 2.600 . 3.000 3.282 3.282 3.282 0.282 1 0 "[ ]" 1
521 1 54 LEU QD 1 56 TYR QE 5.000 . 5.800 4.686 4.686 4.686 . 0 0 "[ ]" 1
522 1 23 ILE HA 1 72 ILE QG 3.600 . 4.400 4.721 4.721 4.721 0.321 1 0 "[ ]" 1
523 1 44 SER HB3 1 52 ASP HA 3.600 . 4.400 4.505 4.505 4.505 0.105 1 0 "[ ]" 1
524 1 7 VAL MG2 1 100 THR HA 5.000 . 5.800 4.739 4.739 4.739 . 0 0 "[ ]" 1
525 1 26 VAL HA 1 32 LEU QB 5.000 . 5.800 4.514 4.514 4.514 . 0 0 "[ ]" 1
526 1 12 ASP HB3 1 104 THR HA 5.000 . 5.800 4.473 4.473 4.473 . 0 0 "[ ]" 1
527 1 12 ASP HB2 1 104 THR HA 5.000 . 5.800 3.301 3.301 3.301 . 0 0 "[ ]" 1
528 1 105 ASP HA 1 106 THR MG 3.000 . 3.500 2.865 2.865 2.865 . 0 0 "[ ]" 1
529 1 71 PHE HA 1 72 ILE QG 3.000 . 3.500 4.068 4.068 4.068 0.568 1 1 [+] 1
530 1 13 LEU QD 1 107 TRP HA 3.000 . 3.500 3.030 3.030 3.030 . 0 0 "[ ]" 1
531 1 26 VAL QG 1 35 TRP HA 3.000 . 3.500 2.787 2.787 2.787 . 0 0 "[ ]" 1
532 1 10 THR HA 1 11 PHE QD 2.600 . 3.000 3.072 3.072 3.072 0.072 1 0 "[ ]" 1
533 1 55 TRP HA 1 56 TYR QD 3.600 . 4.400 3.192 3.192 3.192 . 0 0 "[ ]" 1
534 1 35 TRP HH2 1 68 GLU HA 5.000 . 5.800 5.731 5.731 5.731 . 0 0 "[ ]" 1
535 1 35 TRP HH2 1 69 TYR HA 5.000 . 5.800 5.827 5.827 5.827 0.027 1 0 "[ ]" 1
536 1 35 TRP HZ2 1 68 GLU HA 3.600 . 4.400 4.561 4.561 4.561 0.161 1 0 "[ ]" 1
537 1 35 TRP HZ2 1 69 TYR HA 5.000 . 5.800 5.821 5.821 5.821 0.021 1 0 "[ ]" 1
538 1 66 SER HA 1 69 TYR QD 5.000 . 5.800 6.081 6.081 6.081 0.281 1 0 "[ ]" 1
539 1 29 ILE HA 1 33 GLY H 5.000 . 5.800 5.825 5.825 5.825 0.025 1 0 "[ ]" 1
540 1 47 LYS QE 1 56 TYR QD 2.600 . 3.000 2.062 2.062 2.062 . 0 0 "[ ]" 1
541 1 47 LYS QE 1 56 TYR QE 2.400 . 2.700 2.687 2.687 2.687 . 0 0 "[ ]" 1
542 1 47 LYS QG 1 56 TYR QD 3.600 . 4.400 3.763 3.763 3.763 . 0 0 "[ ]" 1
543 1 47 LYS QG 1 56 TYR QE 3.000 . 3.500 3.523 3.523 3.523 0.023 1 0 "[ ]" 1
544 1 47 LYS QB 1 56 TYR QD 5.000 . 5.800 5.189 5.189 5.189 . 0 0 "[ ]" 1
545 1 47 LYS QB 1 56 TYR QE 5.000 . 5.800 5.444 5.444 5.444 . 0 0 "[ ]" 1
546 1 8 ALA H 1 9 VAL MG2 3.600 . 4.400 4.286 4.286 4.286 . 0 0 "[ ]" 1
547 1 8 ALA H 1 100 THR MG 3.600 . 4.400 1.901 1.901 1.901 . 0 0 "[ ]" 1
548 1 43 LEU QD 1 56 TYR HA 5.000 . 5.800 3.038 3.038 3.038 . 0 0 "[ ]" 1
549 1 26 VAL HA 1 35 TRP H 5.000 . 5.800 5.343 5.343 5.343 . 0 0 "[ ]" 1
550 1 13 LEU QD 1 107 TRP HD1 5.000 . 5.800 4.117 4.117 4.117 . 0 0 "[ ]" 1
551 1 44 SER H 1 58 THR H 5.000 . 5.800 5.944 5.944 5.944 0.144 1 0 "[ ]" 1
552 1 41 ILE MG 1 42 ALA H 5.000 . 5.800 3.464 3.464 3.464 . 0 0 "[ ]" 1
553 1 103 VAL HB 1 104 THR H 5.000 . 5.800 4.325 4.325 4.325 . 0 0 "[ ]" 1
554 1 17 THR H 1 55 TRP HE1 5.000 . 5.800 3.006 3.006 3.006 . 0 0 "[ ]" 1
555 1 16 THR HA 1 55 TRP HE1 3.000 . 3.500 2.430 2.430 2.430 . 0 0 "[ ]" 1
556 1 16 THR MG 1 55 TRP HE1 2.400 . 2.700 3.308 3.308 3.308 0.608 1 1 [+] 1
557 1 48 TYR QD 1 55 TRP HE1 5.000 . 5.800 6.051 6.051 6.051 0.251 1 0 "[ ]" 1
558 1 48 TYR QE 1 55 TRP HE1 5.000 . 5.800 5.891 5.891 5.891 0.091 1 0 "[ ]" 1
559 1 55 TRP H 1 55 TRP HZ2 5.000 . 5.800 5.814 5.814 5.814 0.014 1 0 "[ ]" 1
560 1 23 ILE MG 1 71 PHE QD 5.000 . 5.800 4.481 4.481 4.481 . 0 0 "[ ]" 1
561 1 24 TYR QD 1 41 ILE MD 5.000 . 5.800 5.156 5.156 5.156 . 0 0 "[ ]" 1
562 1 24 TYR QD 1 41 ILE MG 5.000 . 5.800 5.366 5.366 5.366 . 0 0 "[ ]" 1
563 1 24 TYR QD 1 72 ILE QG 5.000 . 5.800 3.351 3.351 3.351 . 0 0 "[ ]" 1
564 1 24 TYR QD 1 72 ILE MG 5.000 . 5.800 4.662 4.662 4.662 . 0 0 "[ ]" 1
565 1 24 TYR QD 1 74 ILE MG 5.000 . 5.800 3.049 3.049 3.049 . 0 0 "[ ]" 1
566 1 27 GLY QA 1 35 TRP HZ3 5.000 . 5.800 5.815 5.815 5.815 0.015 1 0 "[ ]" 1
567 1 29 ILE QG 1 67 PHE QD 2.400 . 2.700 2.465 2.465 2.465 . 0 0 "[ ]" 1
568 1 29 ILE MG 1 67 PHE QD 2.400 . 2.700 2.848 2.848 2.848 0.148 1 0 "[ ]" 1
569 1 29 ILE MD 1 67 PHE QD 2.400 . 2.700 1.906 1.906 1.906 . 0 0 "[ ]" 1
570 1 35 TRP HH2 1 68 GLU QB 5.000 . 5.800 3.109 3.109 3.109 . 0 0 "[ ]" 1
571 1 47 LYS QD 1 56 TYR QD 5.000 . 5.800 4.024 4.024 4.024 . 0 0 "[ ]" 1
572 1 47 LYS QD 1 56 TYR QE 5.000 . 5.800 4.756 4.756 4.756 . 0 0 "[ ]" 1
573 1 35 TRP HA 1 82 TRP HZ3 5.000 . 5.800 1.876 1.876 1.876 0.024 1 0 "[ ]" 1
574 1 35 TRP QB 1 82 TRP HZ3 5.000 . 5.800 3.677 3.677 3.677 . 0 0 "[ ]" 1
575 1 35 TRP HA 1 82 TRP HH2 3.600 . 4.400 1.851 1.851 1.851 0.049 1 0 "[ ]" 1
576 1 35 TRP QB 1 82 TRP HH2 3.000 . 3.500 3.676 3.676 3.676 0.176 1 0 "[ ]" 1
577 1 6 ALA MB 1 60 THR MG 2.400 . 2.700 2.707 2.707 2.707 0.007 1 0 "[ ]" 1
578 1 7 VAL HA 1 92 VAL MG1 3.600 . 4.400 3.451 3.451 3.451 . 0 0 "[ ]" 1
579 1 7 VAL HA 1 92 VAL MG2 3.600 . 4.400 4.682 4.682 4.682 0.282 1 0 "[ ]" 1
580 1 7 VAL HB 1 92 VAL MG1 2.600 . 3.000 3.152 3.152 3.152 0.152 1 0 "[ ]" 1
581 1 7 VAL MG1 1 90 TYR QE 3.000 . 3.500 2.927 2.927 2.927 . 0 0 "[ ]" 1
582 1 7 VAL MG1 1 92 VAL MG1 2.600 . 3.000 1.747 1.747 1.747 0.153 1 0 "[ ]" 1
583 1 7 VAL MG1 1 92 VAL MG2 2.400 . 2.700 2.084 2.084 2.084 . 0 0 "[ ]" 1
584 1 7 VAL MG1 1 61 LEU QB 2.600 . 3.000 3.064 3.064 3.064 0.064 1 0 "[ ]" 1
585 1 7 VAL MG1 1 101 ALA H 2.600 . 3.000 3.244 3.244 3.244 0.244 1 0 "[ ]" 1
586 1 8 ALA MB 1 58 THR MG 2.600 . 3.000 3.072 3.072 3.072 0.072 1 0 "[ ]" 1
587 1 8 ALA MB 1 60 THR MG 3.600 . 4.400 1.907 1.907 1.907 . 0 0 "[ ]" 1
588 1 9 VAL H 1 61 LEU H 5.000 . 5.800 4.554 4.554 4.554 . 0 0 "[ ]" 1
589 1 29 ILE MD 1 61 LEU QD 5.000 . 5.800 3.309 3.309 3.309 . 0 0 "[ ]" 1
590 1 37 THR MG 1 82 TRP HD1 3.000 . 3.500 3.679 3.679 3.679 0.179 1 0 "[ ]" 1
591 1 37 THR MG 1 82 TRP HZ2 2.600 . 3.000 1.720 1.720 1.720 0.180 1 0 "[ ]" 1
592 1 67 PHE HA 1 67 PHE QD 5.000 . 5.800 2.823 2.823 2.823 . 0 0 "[ ]" 1
593 1 67 PHE QB 1 67 PHE QD 5.000 . 5.800 2.150 2.150 2.150 . 0 0 "[ ]" 1
594 1 90 TYR H 1 90 TYR QD 3.000 . 3.500 3.992 3.992 3.992 0.492 1 0 "[ ]" 1
595 1 67 PHE HA 1 69 TYR QD 5.000 . 5.800 4.952 4.952 4.952 . 0 0 "[ ]" 1
596 1 67 PHE QB 1 69 TYR QD 5.000 . 5.800 3.170 3.170 3.170 . 0 0 "[ ]" 1
597 1 40 GLY H 1 41 ILE HA 5.000 . 5.800 4.818 4.818 4.818 . 0 0 "[ ]" 1
598 1 40 GLY H 1 41 ILE QG 5.000 . 5.800 4.769 4.769 4.769 . 0 0 "[ ]" 1
599 1 25 LEU H 1 41 ILE HA 5.000 . 5.800 4.106 4.106 4.106 . 0 0 "[ ]" 1
600 1 16 THR H 1 23 ILE MD 5.000 . 5.800 3.343 3.343 3.343 . 0 0 "[ ]" 1
601 1 83 GLU HA 1 107 TRP HZ2 3.600 . 4.400 4.390 4.390 4.390 . 0 0 "[ ]" 1
602 1 83 GLU QB 1 107 TRP HZ2 3.600 . 4.400 2.111 2.111 2.111 . 0 0 "[ ]" 1
603 1 81 GLU QB 1 107 TRP HZ2 3.600 . 4.400 4.212 4.212 4.212 . 0 0 "[ ]" 1
604 1 81 GLU QG 1 107 TRP HZ2 3.000 . 3.500 3.535 3.535 3.535 0.035 1 0 "[ ]" 1
605 1 32 LEU QD 1 41 ILE MD 2.600 . 3.000 1.764 1.764 1.764 0.136 1 0 "[ ]" 1
606 1 32 LEU QD 1 41 ILE MG 2.600 . 3.000 3.073 3.073 3.073 0.073 1 0 "[ ]" 1
607 1 55 TRP H 1 55 TRP HD1 5.000 . 5.800 2.168 2.168 2.168 . 0 0 "[ ]" 1
608 1 27 GLY H 1 32 LEU QD 5.000 . 5.800 2.309 2.309 2.309 . 0 0 "[ ]" 1
609 1 27 GLY H 1 32 LEU HG 5.000 . 5.800 1.854 1.854 1.854 0.046 1 0 "[ ]" 1
610 1 27 GLY H 1 32 LEU QB 5.000 . 5.800 2.619 2.619 2.619 . 0 0 "[ ]" 1
611 1 75 GLU HA 1 77 ASP H 5.000 . 5.800 4.417 4.417 4.417 . 0 0 "[ ]" 1
612 1 75 GLU QB 1 77 ASP H 5.000 . 5.800 2.917 2.917 2.917 . 0 0 "[ ]" 1
613 1 75 GLU QG 1 77 ASP H 3.600 . 4.400 2.296 2.296 2.296 . 0 0 "[ ]" 1
614 1 75 GLU H 1 77 ASP H 5.000 . 5.800 5.365 5.365 5.365 . 0 0 "[ ]" 1
615 1 76 SER H 1 79 SER H 5.000 . 5.800 5.845 5.845 5.845 0.045 1 0 "[ ]" 1
616 1 76 SER H 1 78 ASP H 5.000 . 5.800 4.854 4.854 4.854 . 0 0 "[ ]" 1
617 1 11 PHE H 1 59 VAL H 5.000 . 5.800 4.351 4.351 4.351 . 0 0 "[ ]" 1
618 1 36 GLU H 1 39 ASP QB 5.000 . 5.800 5.557 5.557 5.557 . 0 0 "[ ]" 1
619 1 29 ILE HA 1 30 SER HA 5.000 . 5.800 4.251 4.251 4.251 . 0 0 "[ ]" 1
620 1 29 ILE HA 1 32 LEU HA 5.000 . 5.800 6.388 6.388 6.388 0.588 1 1 [+] 1
621 1 25 LEU H 1 41 ILE HB 3.600 . 4.400 3.439 3.439 3.439 . 0 0 "[ ]" 1
622 1 22 ASN H 1 74 ILE MD 3.000 . 3.500 3.771 3.771 3.771 0.271 1 0 "[ ]" 1
623 1 13 LEU QD 1 108 ARG H 5.000 . 5.800 4.711 4.711 4.711 . 0 0 "[ ]" 1
624 1 48 TYR QD 1 52 ASP HA 5.000 . 5.800 3.143 3.143 3.143 . 0 0 "[ ]" 1
625 1 47 LYS QB 1 54 LEU QD 5.000 . 5.800 4.394 4.394 4.394 . 0 0 "[ ]" 1
626 1 47 LYS QG 1 54 LEU QD 5.000 . 5.800 4.807 4.807 4.807 . 0 0 "[ ]" 1
627 1 47 LYS QD 1 54 LEU QD 5.000 . 5.800 4.364 4.364 4.364 . 0 0 "[ ]" 1
628 1 48 TYR QD 1 53 PRO QD 2.600 . 3.000 1.833 1.833 1.833 0.067 1 0 "[ ]" 1
629 1 48 TYR QD 1 53 PRO QG 5.000 . 5.800 2.865 2.865 2.865 . 0 0 "[ ]" 1
630 1 53 PRO QD 1 55 TRP HD1 5.000 . 5.800 5.294 5.294 5.294 . 0 0 "[ ]" 1
631 1 90 TYR QD 1 92 VAL QG 5.000 . 5.800 1.806 1.806 1.806 0.094 1 0 "[ ]" 1
632 1 90 TYR QE 1 92 VAL QG 5.000 . 5.800 2.142 2.142 2.142 . 0 0 "[ ]" 1
633 1 53 PRO QD 1 54 LEU H 5.000 . 5.800 2.740 2.740 2.740 . 0 0 "[ ]" 1
634 1 53 PRO QG 1 54 LEU H 5.000 . 5.800 3.058 3.058 3.058 . 0 0 "[ ]" 1
635 1 90 TYR QD 1 101 ALA MB 5.000 . 5.800 4.497 4.497 4.497 . 0 0 "[ ]" 1
636 1 90 TYR QE 1 101 ALA MB 5.000 . 5.800 2.517 2.517 2.517 . 0 0 "[ ]" 1
637 1 77 ASP H 1 79 SER H 5.000 . 5.800 4.873 4.873 4.873 . 0 0 "[ ]" 1
638 1 16 THR MG 1 53 PRO QG 5.000 . 5.800 5.902 5.902 5.902 0.102 1 0 "[ ]" 1
639 1 16 THR MG 1 53 PRO QB 5.000 . 5.800 4.237 4.237 4.237 . 0 0 "[ ]" 1
640 1 16 THR HA 1 53 PRO QG 5.000 . 5.800 4.095 4.095 4.095 . 0 0 "[ ]" 1
641 1 16 THR HA 1 53 PRO QB 5.000 . 5.800 2.218 2.218 2.218 . 0 0 "[ ]" 1
642 1 17 THR H 1 54 LEU QD 5.000 . 5.800 5.891 5.891 5.891 0.091 1 0 "[ ]" 1
643 1 53 PRO QB 1 55 TRP HE1 3.600 . 4.400 3.951 3.951 3.951 . 0 0 "[ ]" 1
644 1 53 PRO QG 1 55 TRP HE1 5.000 . 5.800 5.424 5.424 5.424 . 0 0 "[ ]" 1
645 1 17 THR H 1 53 PRO QB 5.000 . 5.800 2.889 2.889 2.889 . 0 0 "[ ]" 1
646 1 17 THR H 1 53 PRO QG 5.000 . 5.800 4.205 4.205 4.205 . 0 0 "[ ]" 1
647 1 83 GLU QB 1 86 PRO QD 5.000 . 5.800 3.329 3.329 3.329 . 0 0 "[ ]" 1
648 1 52 ASP H 1 53 PRO QD 5.000 . 5.800 1.715 1.715 1.715 0.185 1 0 "[ ]" 1
649 1 45 ALA MB 1 48 TYR QD 3.000 . 3.500 2.061 2.061 2.061 . 0 0 "[ ]" 1
650 1 48 TYR QD 1 54 LEU QD 3.000 . 3.500 2.131 2.131 2.131 . 0 0 "[ ]" 1
651 1 29 ILE MG 1 32 LEU H 5.000 . 5.800 2.030 2.030 2.030 . 0 0 "[ ]" 1
652 1 29 ILE MD 1 32 LEU H 5.000 . 5.800 4.212 4.212 4.212 . 0 0 "[ ]" 1
653 1 33 GLY H 1 39 ASP QB 5.000 . 5.800 2.476 2.476 2.476 . 0 0 "[ ]" 1
654 1 75 GLU H 1 80 VAL QG 5.000 . 5.800 3.622 3.622 3.622 . 0 0 "[ ]" 1
655 1 15 ALA H 1 53 PRO QB 5.000 . 5.800 4.973 4.973 4.973 . 0 0 "[ ]" 1
656 1 17 THR H 1 48 TYR QD 5.000 . 5.800 5.909 5.909 5.909 0.109 1 0 "[ ]" 1
657 1 30 SER HA 1 34 ASP H 5.000 . 5.800 6.102 6.102 6.102 0.302 1 0 "[ ]" 1
658 1 92 VAL MG2 1 99 SER HA 5.000 . 5.800 5.621 5.621 5.621 . 0 0 "[ ]" 1
659 1 83 GLU QB 1 107 TRP HH2 5.000 . 5.800 1.870 1.870 1.870 0.030 1 0 "[ ]" 1
660 1 83 GLU QB 1 107 TRP HD1 5.000 . 5.800 5.499 5.499 5.499 . 0 0 "[ ]" 1
661 1 64 GLY QA 1 93 PRO HA 5.000 . 5.800 3.966 3.966 3.966 . 0 0 "[ ]" 1
662 1 1 CYS QB 1 2 THR H 5.000 . 5.800 1.897 1.897 1.897 0.003 1 0 "[ ]" 1
663 1 1 CYS QB 1 3 THR H 5.000 . 5.800 3.774 3.774 3.774 . 0 0 "[ ]" 1
664 1 7 VAL H 1 62 PRO HA 5.000 . 5.800 2.823 2.823 2.823 . 0 0 "[ ]" 1
665 1 31 GLN QE 1 59 VAL QG 5.000 . 5.800 2.651 2.651 2.651 . 0 0 "[ ]" 1
666 1 86 PRO QD 1 108 ARG H 5.000 . 5.800 5.989 5.989 5.989 0.189 1 0 "[ ]" 1
667 1 86 PRO QG 1 108 ARG H 5.000 . 5.800 5.218 5.218 5.218 . 0 0 "[ ]" 1
668 1 19 TYR QD 1 53 PRO QG 5.000 . 5.800 5.301 5.301 5.301 . 0 0 "[ ]" 1
669 1 19 TYR QE 1 53 PRO QG 5.000 . 5.800 5.945 5.945 5.945 0.145 1 0 "[ ]" 1
670 1 19 TYR H 1 76 SER QB 5.000 . 5.800 5.887 5.887 5.887 0.087 1 0 "[ ]" 1
671 1 6 ALA H 1 62 PRO QB 5.000 . 5.800 4.045 4.045 4.045 . 0 0 "[ ]" 1
672 1 75 GLU H 1 79 SER QB 5.000 . 5.800 4.597 4.597 4.597 . 0 0 "[ ]" 1
673 1 18 THR MG 1 78 ASP H 5.000 . 5.800 5.830 5.830 5.830 0.030 1 0 "[ ]" 1
674 1 21 GLU HA 1 75 GLU QB 5.000 . 5.800 5.809 5.809 5.809 0.009 1 0 "[ ]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 73
_Distance_constraint_stats_list.Viol_count 12
_Distance_constraint_stats_list.Viol_total 1.090
_Distance_constraint_stats_list.Viol_max 0.277
_Distance_constraint_stats_list.Viol_rms 0.0447
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0149
_Distance_constraint_stats_list.Viol_average_violations_only 0.0908
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 6 ALA 0.000 0.000 . 0 "[ ]"
1 8 ALA 0.046 0.046 1 0 "[ ]"
1 9 VAL 0.000 0.000 . 0 "[ ]"
1 10 THR 0.000 0.000 . 0 "[ ]"
1 11 PHE 0.000 0.000 . 0 "[ ]"
1 12 ASP 0.000 0.000 . 0 "[ ]"
1 13 LEU 0.068 0.068 1 0 "[ ]"
1 14 THR 0.030 0.030 1 0 "[ ]"
1 15 ALA 0.000 0.000 . 0 "[ ]"
1 22 ASN 0.000 0.000 . 0 "[ ]"
1 23 ILE 0.130 0.084 1 0 "[ ]"
1 24 TYR 0.000 0.000 . 0 "[ ]"
1 25 LEU 0.000 0.000 . 0 "[ ]"
1 26 VAL 0.063 0.063 1 0 "[ ]"
1 27 GLY 0.055 0.055 1 0 "[ ]"
1 28 SER 0.000 0.000 . 0 "[ ]"
1 29 ILE 0.000 0.000 . 0 "[ ]"
1 30 SER 0.277 0.277 1 0 "[ ]"
1 40 GLY 0.063 0.063 1 0 "[ ]"
1 41 ILE 0.000 0.000 . 0 "[ ]"
1 42 ALA 0.000 0.000 . 0 "[ ]"
1 43 LEU 0.000 0.000 . 0 "[ ]"
1 44 SER 0.000 0.000 . 0 "[ ]"
1 55 TRP 0.068 0.068 1 0 "[ ]"
1 56 TYR 0.000 0.000 . 0 "[ ]"
1 57 VAL 0.000 0.000 . 0 "[ ]"
1 58 THR 0.000 0.000 . 0 "[ ]"
1 59 VAL 0.000 0.000 . 0 "[ ]"
1 60 THR 0.046 0.046 1 0 "[ ]"
1 61 LEU 0.000 0.000 . 0 "[ ]"
1 63 ALA 0.000 0.000 . 0 "[ ]"
1 65 GLU 0.000 0.000 . 0 "[ ]"
1 66 SER 0.049 0.049 1 0 "[ ]"
1 67 PHE 0.344 0.277 1 0 "[ ]"
1 68 GLU 0.000 0.000 . 0 "[ ]"
1 69 TYR 0.055 0.055 1 0 "[ ]"
1 70 LYS 0.000 0.000 . 0 "[ ]"
1 71 PHE 0.000 0.000 . 0 "[ ]"
1 72 ILE 0.305 0.205 1 0 "[ ]"
1 73 ARG 0.084 0.084 1 0 "[ ]"
1 74 ILE 0.046 0.046 1 0 "[ ]"
1 75 GLU 0.000 0.000 . 0 "[ ]"
1 81 GLU 0.000 0.000 . 0 "[ ]"
1 82 TRP 0.205 0.205 1 0 "[ ]"
1 83 GLU 0.099 0.099 1 0 "[ ]"
1 88 ARG 0.000 0.000 . 0 "[ ]"
1 89 GLU 0.067 0.067 1 0 "[ ]"
1 90 TYR 0.000 0.000 . 0 "[ ]"
1 91 THR 0.049 0.049 1 0 "[ ]"
1 92 VAL 0.000 0.000 . 0 "[ ]"
1 100 THR 0.000 0.000 . 0 "[ ]"
1 101 ALA 0.000 0.000 . 0 "[ ]"
1 102 THR 0.000 0.000 . 0 "[ ]"
1 103 VAL 0.000 0.000 . 0 "[ ]"
1 104 THR 0.000 0.000 . 0 "[ ]"
1 105 ASP 0.000 0.000 . 0 "[ ]"
1 106 THR 0.030 0.030 1 0 "[ ]"
1 107 TRP 0.000 0.000 . 0 "[ ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 6 ALA HA 1 63 ALA H 3.600 . 4.400 3.725 3.725 3.725 . 0 0 "[ ]" 2
2 1 8 ALA HA 1 61 LEU H 5.000 . 5.800 3.723 3.723 3.723 . 0 0 "[ ]" 2
3 1 8 ALA HA 1 60 THR HA 5.000 . 5.800 1.854 1.854 1.854 0.046 1 0 "[ ]" 2
4 1 9 VAL H 1 60 THR HA 3.600 . 4.400 2.870 2.870 2.870 . 0 0 "[ ]" 2
5 1 9 VAL H 1 59 VAL H 5.000 . 5.800 3.554 3.554 3.554 . 0 0 "[ ]" 2
6 1 10 THR HA 1 59 VAL H 5.000 . 5.800 3.793 3.793 3.793 . 0 0 "[ ]" 2
7 1 10 THR HA 1 58 THR HA 5.000 . 5.800 2.159 2.159 2.159 . 0 0 "[ ]" 2
8 1 11 PHE H 1 58 THR HA 3.600 . 4.400 3.313 3.313 3.313 . 0 0 "[ ]" 2
9 1 11 PHE H 1 57 VAL H 3.600 . 4.400 3.767 3.767 3.767 . 0 0 "[ ]" 2
10 1 12 ASP HA 1 57 VAL H 5.000 . 5.800 3.833 3.833 3.833 . 0 0 "[ ]" 2
11 1 12 ASP HA 1 56 TYR HA 3.600 . 4.400 2.140 2.140 2.140 . 0 0 "[ ]" 2
12 1 13 LEU H 1 56 TYR HA 3.600 . 4.400 2.860 2.860 2.860 . 0 0 "[ ]" 2
13 1 13 LEU H 1 55 TRP H 5.000 . 5.800 5.868 5.868 5.868 0.068 1 0 "[ ]" 2
14 1 14 THR HA 1 55 TRP H 5.000 . 5.800 5.049 5.049 5.049 . 0 0 "[ ]" 2
15 1 15 ALA H 1 55 TRP H 5.000 . 5.800 4.151 4.151 4.151 . 0 0 "[ ]" 2
16 1 8 ALA H 1 100 THR HA 5.000 . 5.800 2.985 2.985 2.985 . 0 0 "[ ]" 2
17 1 9 VAL HA 1 101 ALA H 5.000 . 5.800 2.334 2.334 2.334 . 0 0 "[ ]" 2
18 1 9 VAL HA 1 102 THR HA 5.000 . 5.800 3.977 3.977 3.977 . 0 0 "[ ]" 2
19 1 10 THR H 1 101 ALA H 5.000 . 5.800 3.976 3.976 3.976 . 0 0 "[ ]" 2
20 1 10 THR H 1 102 THR HA 3.600 . 4.400 2.412 2.412 2.412 . 0 0 "[ ]" 2
21 1 10 THR H 1 103 VAL H 5.000 . 5.800 4.183 4.183 4.183 . 0 0 "[ ]" 2
22 1 11 PHE HA 1 103 VAL H 5.000 . 5.800 2.724 2.724 2.724 . 0 0 "[ ]" 2
23 1 12 ASP H 1 103 VAL H 5.000 . 5.800 4.242 4.242 4.242 . 0 0 "[ ]" 2
24 1 12 ASP H 1 104 THR HA 5.000 . 5.800 2.237 2.237 2.237 . 0 0 "[ ]" 2
25 1 12 ASP H 1 105 ASP H 5.000 . 5.800 3.232 3.232 3.232 . 0 0 "[ ]" 2
26 1 13 LEU HA 1 105 ASP H 5.000 . 5.800 3.075 3.075 3.075 . 0 0 "[ ]" 2
27 1 13 LEU HA 1 106 THR HA 5.000 . 5.800 2.539 2.539 2.539 . 0 0 "[ ]" 2
28 1 14 THR H 1 106 THR HA 5.000 . 5.800 1.870 1.870 1.870 0.030 1 0 "[ ]" 2
29 1 14 THR H 1 107 TRP H 5.000 . 5.800 3.271 3.271 3.271 . 0 0 "[ ]" 2
30 1 15 ALA HA 1 107 TRP H 5.000 . 5.800 3.542 3.542 3.542 . 0 0 "[ ]" 2
31 1 23 ILE H 1 43 LEU H 5.000 . 5.800 3.226 3.226 3.226 . 0 0 "[ ]" 2
32 1 24 TYR HA 1 43 LEU H 5.000 . 5.800 3.191 3.191 3.191 . 0 0 "[ ]" 2
33 1 24 TYR HA 1 42 ALA HA 5.000 . 5.800 2.128 2.128 2.128 . 0 0 "[ ]" 2
34 1 25 LEU H 1 43 LEU H 5.000 . 5.800 4.737 4.737 4.737 . 0 0 "[ ]" 2
35 1 25 LEU H 1 42 ALA HA 3.600 . 4.400 3.344 3.344 3.344 . 0 0 "[ ]" 2
36 1 25 LEU H 1 41 ILE H 5.000 . 5.800 1.971 1.971 1.971 . 0 0 "[ ]" 2
37 1 26 VAL HA 1 41 ILE H 5.000 . 5.800 3.314 3.314 3.314 . 0 0 "[ ]" 2
38 1 26 VAL HA 1 40 GLY QA 3.600 . 4.400 1.837 1.837 1.837 0.063 1 0 "[ ]" 2
39 1 22 ASN H 1 75 GLU HA 5.000 . 5.800 3.452 3.452 3.452 . 0 0 "[ ]" 2
40 1 22 ASN H 1 74 ILE H 3.600 . 4.400 4.311 4.311 4.311 . 0 0 "[ ]" 2
41 1 23 ILE HA 1 74 ILE H 5.000 . 5.800 1.854 1.854 1.854 0.046 1 0 "[ ]" 2
42 1 23 ILE HA 1 73 ARG HA 5.000 . 5.800 1.816 1.816 1.816 0.084 1 0 "[ ]" 2
43 1 24 TYR H 1 73 ARG HA 5.000 . 5.800 2.090 2.090 2.090 . 0 0 "[ ]" 2
44 1 24 TYR H 1 72 ILE H 5.000 . 5.800 4.297 4.297 4.297 . 0 0 "[ ]" 2
45 1 25 LEU HA 1 72 ILE H 5.000 . 5.800 2.956 2.956 2.956 . 0 0 "[ ]" 2
46 1 25 LEU HA 1 71 PHE HA 5.000 . 5.800 2.174 2.174 2.174 . 0 0 "[ ]" 2
47 1 26 VAL H 1 71 PHE HA 5.000 . 5.800 2.692 2.692 2.692 . 0 0 "[ ]" 2
48 1 26 VAL H 1 70 LYS H 5.000 . 5.800 5.253 5.253 5.253 . 0 0 "[ ]" 2
49 1 27 GLY QA 1 70 LYS H 5.000 . 5.800 2.151 2.151 2.151 . 0 0 "[ ]" 2
50 1 27 GLY QA 1 69 TYR HA 5.000 . 5.800 1.845 1.845 1.845 0.055 1 0 "[ ]" 2
51 1 28 SER H 1 69 TYR HA 5.000 . 5.800 3.518 3.518 3.518 . 0 0 "[ ]" 2
52 1 28 SER H 1 68 GLU H 5.000 . 5.800 2.265 2.265 2.265 . 0 0 "[ ]" 2
53 1 29 ILE HA 1 68 GLU H 5.000 . 5.800 4.609 4.609 4.609 . 0 0 "[ ]" 2
54 1 29 ILE HA 1 67 PHE HA 5.000 . 5.800 4.042 4.042 4.042 . 0 0 "[ ]" 2
55 1 30 SER H 1 67 PHE HA 5.000 . 5.800 6.077 6.077 6.077 0.277 1 0 "[ ]" 2
56 1 44 SER H 1 56 TYR H 5.000 . 5.800 3.020 3.020 3.020 . 0 0 "[ ]" 2
57 1 44 SER H 1 57 VAL HA 3.600 . 4.400 3.938 3.938 3.938 . 0 0 "[ ]" 2
58 1 74 ILE HA 1 81 GLU H 3.600 . 4.400 3.533 3.533 3.533 . 0 0 "[ ]" 2
59 1 73 ARG H 1 81 GLU H 5.000 . 5.800 3.006 3.006 3.006 . 0 0 "[ ]" 2
60 1 73 ARG H 1 82 TRP HA 5.000 . 5.800 3.553 3.553 3.553 . 0 0 "[ ]" 2
61 1 72 ILE HA 1 82 TRP HA 5.000 . 5.800 1.695 1.695 1.695 0.205 1 0 "[ ]" 2
62 1 72 ILE HA 1 83 GLU H 5.000 . 5.800 1.801 1.801 1.801 0.099 1 0 "[ ]" 2
63 1 71 PHE H 1 83 GLU H 5.000 . 5.800 4.756 4.756 4.756 . 0 0 "[ ]" 2
64 1 69 TYR H 1 88 ARG H 5.000 . 5.800 3.055 3.055 3.055 . 0 0 "[ ]" 2
65 1 69 TYR H 1 89 GLU HA 5.000 . 5.800 3.115 3.115 3.115 . 0 0 "[ ]" 2
66 1 68 GLU HA 1 89 GLU HA 3.600 . 4.400 2.266 2.266 2.266 . 0 0 "[ ]" 2
67 1 68 GLU HA 1 90 TYR H 3.600 . 4.400 3.997 3.997 3.997 . 0 0 "[ ]" 2
68 1 67 PHE H 1 89 GLU HA 3.600 . 4.400 4.467 4.467 4.467 0.067 1 0 "[ ]" 2
69 1 67 PHE H 1 90 TYR H 5.000 . 5.800 4.100 4.100 4.100 . 0 0 "[ ]" 2
70 1 67 PHE H 1 91 THR HA 5.000 . 5.800 3.029 3.029 3.029 . 0 0 "[ ]" 2
71 1 66 SER HA 1 91 THR HA 3.000 . 3.500 1.851 1.851 1.851 0.049 1 0 "[ ]" 2
72 1 66 SER HA 1 92 VAL H 5.000 . 5.800 3.667 3.667 3.667 . 0 0 "[ ]" 2
73 1 65 GLU H 1 92 VAL H 5.000 . 5.800 3.653 3.653 3.653 . 0 0 "[ ]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 15
_Distance_constraint_stats_list.Viol_count 7
_Distance_constraint_stats_list.Viol_total 1.570
_Distance_constraint_stats_list.Viol_max 0.526
_Distance_constraint_stats_list.Viol_rms 0.1793
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1046
_Distance_constraint_stats_list.Viol_average_violations_only 0.2242
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 7 VAL 0.000 0.000 . 0 "[ ]"
1 11 PHE 0.000 0.000 . 0 "[ ]"
1 16 THR 0.000 0.000 . 0 "[ ]"
1 23 ILE 0.340 0.339 1 0 "[ ]"
1 24 TYR 0.000 0.000 . 0 "[ ]"
1 26 VAL 0.000 0.000 . 0 "[ ]"
1 28 SER 0.000 0.000 . 0 "[ ]"
1 29 ILE 0.000 0.000 . 0 "[ ]"
1 32 LEU 0.000 0.000 . 0 "[ ]"
1 35 TRP 0.405 0.405 1 0 "[ ]"
1 36 GLU 0.000 0.000 . 0 "[ ]"
1 39 ASP 0.000 0.000 . 0 "[ ]"
1 43 LEU 0.200 0.180 1 0 "[ ]"
1 45 ALA 0.526 0.526 1 1 [+]
1 47 LYS 0.200 0.180 1 0 "[ ]"
1 56 TYR 0.200 0.180 1 0 "[ ]"
1 72 ILE 0.000 0.000 . 0 "[ ]"
1 73 ARG 0.001 0.001 1 0 "[ ]"
1 74 ILE 0.001 0.001 1 0 "[ ]"
1 82 TRP 0.504 0.405 1 0 "[ ]"
1 84 SER 0.405 0.405 1 0 "[ ]"
1 90 TYR 0.000 0.000 . 0 "[ ]"
1 104 THR 0.000 0.000 . 0 "[ ]"
1 106 THR 0.339 0.339 1 0 "[ ]"
1 107 TRP 0.339 0.339 1 0 "[ ]"
2 1 GLC 0.099 0.099 1 0 "[ ]"
3 1 GLC 0.526 0.526 1 1 [+]
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 11 PHE QD 1 29 ILE MD 5.000 . 5.800 4.851 4.851 4.851 . 0 0 "[ ]" 3
2 1 11 PHE QE 1 29 ILE MD 5.000 . 5.800 3.455 3.455 3.455 . 0 0 "[ ]" 3
3 1 11 PHE HZ 1 29 ILE MD 5.000 . 5.800 3.384 3.384 3.384 . 0 0 "[ ]" 3
4 1 16 THR HA 1 23 ILE MD 5.000 . 5.800 3.392 3.392 3.392 . 0 0 "[ ]" 3
5 1 23 ILE MD 1 73 ARG HA 3.000 . 3.500 3.501 3.501 3.501 0.001 1 0 "[ ]" 3
6 1 24 TYR QD 1 72 ILE MD 2.600 . 3.000 2.385 2.385 2.385 . 0 0 "[ ]" 3
7 1 28 SER H 1 29 ILE MD 3.600 . 4.400 3.719 3.719 3.719 . 0 0 "[ ]" 3
8 1 43 LEU HA 1 56 TYR QD 3.000 . 3.500 3.520 3.520 3.520 0.020 1 0 "[ ]" 3
9 1 43 LEU HA 1 56 TYR QE 3.000 . 3.500 3.680 3.680 3.680 0.180 1 0 "[ ]" 3
10 1 26 VAL HA 1 36 GLU H 5.000 . 5.800 4.923 4.923 4.923 . 0 0 "[ ]" 3
11 1 35 TRP QB 1 82 TRP HD1 5.000 . 5.800 6.205 6.205 6.205 0.405 1 0 "[ ]" 3
12 1 23 ILE HA 1 107 TRP HD1 5.000 . 5.800 6.139 6.139 6.139 0.339 1 0 "[ ]" 3
13 1 7 VAL HA 1 90 TYR QE 5.000 . 5.800 5.798 5.798 5.798 . 0 0 "[ ]" 3
14 1 82 TRP HE1 2 1 GLC H3 3.600 . 4.400 4.499 4.499 4.499 0.099 1 0 "[ ]" 3
15 1 45 ALA MB 3 1 GLC H3 2.600 . 3.000 3.526 3.526 3.526 0.526 1 1 [+] 3
stop_
save_
save_distance_constraint_statistics_4
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 4
_Distance_constraint_stats_list.Constraint_count 92
_Distance_constraint_stats_list.Viol_count 25
_Distance_constraint_stats_list.Viol_total 2.416
_Distance_constraint_stats_list.Viol_max 0.224
_Distance_constraint_stats_list.Viol_rms 0.0555
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0263
_Distance_constraint_stats_list.Viol_average_violations_only 0.0966
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 5 THR 0.068 0.068 1 0 "[ ]"
1 7 VAL 0.000 0.000 . 0 "[ ]"
1 8 ALA 0.145 0.145 1 0 "[ ]"
1 9 VAL 0.082 0.082 1 0 "[ ]"
1 10 THR 0.000 0.000 . 0 "[ ]"
1 11 PHE 0.101 0.101 1 0 "[ ]"
1 12 ASP 0.085 0.085 1 0 "[ ]"
1 13 LEU 0.000 0.000 . 0 "[ ]"
1 14 THR 0.113 0.113 1 0 "[ ]"
1 15 ALA 0.000 0.000 . 0 "[ ]"
1 22 ASN 0.153 0.126 1 0 "[ ]"
1 23 ILE 0.049 0.049 1 0 "[ ]"
1 24 TYR 0.090 0.090 1 0 "[ ]"
1 25 LEU 0.081 0.081 1 0 "[ ]"
1 26 VAL 0.211 0.211 1 0 "[ ]"
1 28 SER 0.398 0.224 1 0 "[ ]"
1 29 ILE 0.149 0.149 1 0 "[ ]"
1 32 LEU 0.149 0.149 1 0 "[ ]"
1 33 GLY 0.037 0.037 1 0 "[ ]"
1 39 ASP 0.037 0.037 1 0 "[ ]"
1 41 ILE 0.081 0.081 1 0 "[ ]"
1 43 LEU 0.049 0.049 1 0 "[ ]"
1 44 SER 0.048 0.048 1 0 "[ ]"
1 52 ASP 0.075 0.075 1 0 "[ ]"
1 53 PRO 0.000 0.000 . 0 "[ ]"
1 55 TRP 0.075 0.075 1 0 "[ ]"
1 56 TYR 0.048 0.048 1 0 "[ ]"
1 57 VAL 0.101 0.101 1 0 "[ ]"
1 59 VAL 0.082 0.082 1 0 "[ ]"
1 61 LEU 0.000 0.000 . 0 "[ ]"
1 63 ALA 0.068 0.068 1 0 "[ ]"
1 65 GLU 0.069 0.052 1 0 "[ ]"
1 67 PHE 0.218 0.218 1 0 "[ ]"
1 68 GLU 0.398 0.224 1 0 "[ ]"
1 69 TYR 0.025 0.025 1 0 "[ ]"
1 70 LYS 0.211 0.211 1 0 "[ ]"
1 71 PHE 0.218 0.193 1 0 "[ ]"
1 72 ILE 0.090 0.090 1 0 "[ ]"
1 73 ARG 0.000 0.000 . 0 "[ ]"
1 74 ILE 0.153 0.126 1 0 "[ ]"
1 75 GLU 0.000 0.000 . 0 "[ ]"
1 79 SER 0.000 0.000 . 0 "[ ]"
1 81 GLU 0.000 0.000 . 0 "[ ]"
1 83 GLU 0.218 0.193 1 0 "[ ]"
1 88 ARG 0.025 0.025 1 0 "[ ]"
1 90 TYR 0.218 0.218 1 0 "[ ]"
1 92 VAL 0.069 0.052 1 0 "[ ]"
1 99 SER 0.000 0.000 . 0 "[ ]"
1 101 ALA 0.145 0.145 1 0 "[ ]"
1 103 VAL 0.085 0.085 1 0 "[ ]"
1 105 ASP 0.113 0.113 1 0 "[ ]"
1 107 TRP 0.000 0.000 . 0 "[ ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 5 THR O 1 63 ALA N 3.300 2.500 3.500 3.272 3.272 3.272 . 0 0 "[ ]" 4
2 1 5 THR O 1 63 ALA H 2.300 . 2.500 2.568 2.568 2.568 0.068 1 0 "[ ]" 4
3 1 7 VAL N 1 61 LEU O 3.300 2.500 3.500 2.925 2.925 2.925 . 0 0 "[ ]" 4
4 1 7 VAL H 1 61 LEU O 2.300 . 2.500 2.186 2.186 2.186 . 0 0 "[ ]" 4
5 1 7 VAL O 1 61 LEU N 3.300 2.500 3.500 2.755 2.755 2.755 . 0 0 "[ ]" 4
6 1 7 VAL O 1 61 LEU H 2.300 . 2.500 2.108 2.108 2.108 . 0 0 "[ ]" 4
7 1 9 VAL N 1 59 VAL O 3.300 2.500 3.500 2.916 2.916 2.916 . 0 0 "[ ]" 4
8 1 9 VAL H 1 59 VAL O 2.300 . 2.500 2.169 2.169 2.169 . 0 0 "[ ]" 4
9 1 9 VAL O 1 59 VAL N 3.300 2.500 3.500 3.376 3.376 3.376 . 0 0 "[ ]" 4
10 1 9 VAL O 1 59 VAL H 2.300 . 2.500 2.582 2.582 2.582 0.082 1 0 "[ ]" 4
11 1 11 PHE N 1 57 VAL O 3.300 2.500 3.500 2.965 2.965 2.965 . 0 0 "[ ]" 4
12 1 11 PHE H 1 57 VAL O 2.300 . 2.500 2.148 2.148 2.148 . 0 0 "[ ]" 4
13 1 11 PHE O 1 57 VAL N 3.300 2.500 3.500 2.845 2.845 2.845 . 0 0 "[ ]" 4
14 1 11 PHE O 1 57 VAL H 2.300 . 2.500 2.601 2.601 2.601 0.101 1 0 "[ ]" 4
15 1 13 LEU N 1 55 TRP O 3.300 2.500 3.500 3.111 3.111 3.111 . 0 0 "[ ]" 4
16 1 13 LEU H 1 55 TRP O 2.300 . 2.500 2.180 2.180 2.180 . 0 0 "[ ]" 4
17 1 52 ASP O 1 55 TRP N 3.300 2.500 3.500 3.375 3.375 3.375 . 0 0 "[ ]" 4
18 1 52 ASP O 1 55 TRP H 2.300 . 2.500 2.575 2.575 2.575 0.075 1 0 "[ ]" 4
19 1 15 ALA N 1 53 PRO O 3.300 2.500 3.500 2.975 2.975 2.975 . 0 0 "[ ]" 4
20 1 15 ALA H 1 53 PRO O 2.300 . 2.500 2.270 2.270 2.270 . 0 0 "[ ]" 4
21 1 8 ALA N 1 99 SER O 3.300 2.500 3.500 2.927 2.927 2.927 . 0 0 "[ ]" 4
22 1 8 ALA H 1 99 SER O 2.300 . 2.500 2.207 2.207 2.207 . 0 0 "[ ]" 4
23 1 8 ALA O 1 101 ALA N 3.300 2.500 3.500 3.177 3.177 3.177 . 0 0 "[ ]" 4
24 1 8 ALA O 1 101 ALA H 2.300 . 2.500 2.645 2.645 2.645 0.145 1 0 "[ ]" 4
25 1 10 THR N 1 101 ALA O 3.300 2.500 3.500 2.916 2.916 2.916 . 0 0 "[ ]" 4
26 1 10 THR H 1 101 ALA O 2.300 . 2.500 1.955 1.955 1.955 . 0 0 "[ ]" 4
27 1 10 THR O 1 103 VAL N 3.300 2.500 3.500 2.780 2.780 2.780 . 0 0 "[ ]" 4
28 1 10 THR O 1 103 VAL H 2.300 . 2.500 2.069 2.069 2.069 . 0 0 "[ ]" 4
29 1 12 ASP N 1 103 VAL O 3.300 2.500 3.500 3.404 3.404 3.404 . 0 0 "[ ]" 4
30 1 12 ASP H 1 103 VAL O 2.300 . 2.500 2.585 2.585 2.585 0.085 1 0 "[ ]" 4
31 1 12 ASP O 1 105 ASP N 3.300 2.500 3.500 3.123 3.123 3.123 . 0 0 "[ ]" 4
32 1 12 ASP O 1 105 ASP H 2.300 . 2.500 2.154 2.154 2.154 . 0 0 "[ ]" 4
33 1 14 THR N 1 105 ASP O 3.300 2.500 3.500 3.405 3.405 3.405 . 0 0 "[ ]" 4
34 1 14 THR H 1 105 ASP O 2.300 . 2.500 2.613 2.613 2.613 0.113 1 0 "[ ]" 4
35 1 14 THR O 1 107 TRP N 3.300 2.500 3.500 2.769 2.769 2.769 . 0 0 "[ ]" 4
36 1 14 THR O 1 107 TRP H 2.300 . 2.500 1.894 1.894 1.894 . 0 0 "[ ]" 4
37 1 23 ILE O 1 43 LEU N 3.300 2.500 3.500 2.785 2.785 2.785 . 0 0 "[ ]" 4
38 1 23 ILE O 1 43 LEU H 2.300 . 2.500 1.833 1.833 1.833 . 0 0 "[ ]" 4
39 1 25 LEU N 1 41 ILE O 3.300 2.500 3.500 2.608 2.608 2.608 . 0 0 "[ ]" 4
40 1 25 LEU H 1 41 ILE O 2.300 . 2.500 2.135 2.135 2.135 . 0 0 "[ ]" 4
41 1 25 LEU O 1 41 ILE N 3.300 2.500 3.500 2.831 2.831 2.831 . 0 0 "[ ]" 4
42 1 25 LEU O 1 41 ILE H 2.300 . 2.500 2.581 2.581 2.581 0.081 1 0 "[ ]" 4
43 1 22 ASN N 1 74 ILE O 3.300 2.500 3.500 3.157 3.157 3.157 . 0 0 "[ ]" 4
44 1 22 ASN H 1 74 ILE O 2.300 . 2.500 2.526 2.526 2.526 0.026 1 0 "[ ]" 4
45 1 22 ASN O 1 74 ILE N 3.300 2.500 3.500 2.374 2.374 2.374 0.126 1 0 "[ ]" 4
46 1 22 ASN O 1 74 ILE H 2.300 . 2.500 1.880 1.880 1.880 . 0 0 "[ ]" 4
47 1 24 TYR N 1 72 ILE O 3.300 2.500 3.500 2.410 2.410 2.410 0.090 1 0 "[ ]" 4
48 1 24 TYR H 1 72 ILE O 2.300 . 2.500 2.477 2.477 2.477 . 0 0 "[ ]" 4
49 1 24 TYR O 1 72 ILE N 3.300 2.500 3.500 2.776 2.776 2.776 . 0 0 "[ ]" 4
50 1 24 TYR O 1 72 ILE H 2.300 . 2.500 1.873 1.873 1.873 . 0 0 "[ ]" 4
51 1 26 VAL N 1 70 LYS O 3.300 2.500 3.500 2.924 2.924 2.924 . 0 0 "[ ]" 4
52 1 26 VAL H 1 70 LYS O 2.300 . 2.500 2.711 2.711 2.711 0.211 1 0 "[ ]" 4
53 1 26 VAL O 1 70 LYS N 3.300 2.500 3.500 2.842 2.842 2.842 . 0 0 "[ ]" 4
54 1 26 VAL O 1 70 LYS H 2.300 . 2.500 2.355 2.355 2.355 . 0 0 "[ ]" 4
55 1 28 SER N 1 68 GLU O 3.300 2.500 3.500 2.682 2.682 2.682 . 0 0 "[ ]" 4
56 1 28 SER H 1 68 GLU O 2.300 . 2.500 2.025 2.025 2.025 . 0 0 "[ ]" 4
57 1 28 SER O 1 68 GLU N 3.300 2.500 3.500 3.674 3.674 3.674 0.174 1 0 "[ ]" 4
58 1 28 SER O 1 68 GLU H 2.300 . 2.500 2.724 2.724 2.724 0.224 1 0 "[ ]" 4
59 1 44 SER N 1 56 TYR O 3.300 2.500 3.500 3.178 3.178 3.178 . 0 0 "[ ]" 4
60 1 44 SER H 1 56 TYR O 2.300 . 2.500 2.548 2.548 2.548 0.048 1 0 "[ ]" 4
61 1 44 SER O 1 56 TYR N 3.300 2.500 3.500 3.097 3.097 3.097 . 0 0 "[ ]" 4
62 1 44 SER O 1 56 TYR H 2.300 . 2.500 2.165 2.165 2.165 . 0 0 "[ ]" 4
63 1 71 PHE N 1 83 GLU O 3.300 2.500 3.500 3.498 3.498 3.498 . 0 0 "[ ]" 4
64 1 71 PHE H 1 83 GLU O 2.300 . 2.500 2.693 2.693 2.693 0.193 1 0 "[ ]" 4
65 1 71 PHE O 1 83 GLU N 3.300 2.500 3.500 2.474 2.474 2.474 0.026 1 0 "[ ]" 4
66 1 71 PHE O 1 83 GLU H 2.300 . 2.500 2.174 2.174 2.174 . 0 0 "[ ]" 4
67 1 73 ARG N 1 81 GLU O 3.300 2.500 3.500 2.972 2.972 2.972 . 0 0 "[ ]" 4
68 1 73 ARG H 1 81 GLU O 2.300 . 2.500 2.079 2.079 2.079 . 0 0 "[ ]" 4
69 1 73 ARG O 1 81 GLU N 3.300 2.500 3.500 2.754 2.754 2.754 . 0 0 "[ ]" 4
70 1 73 ARG O 1 81 GLU H 2.300 . 2.500 2.449 2.449 2.449 . 0 0 "[ ]" 4
71 1 65 GLU N 1 92 VAL O 3.300 2.500 3.500 2.494 2.494 2.494 0.006 1 0 "[ ]" 4
72 1 65 GLU H 1 92 VAL O 2.300 . 2.500 2.552 2.552 2.552 0.052 1 0 "[ ]" 4
73 1 65 GLU O 1 92 VAL N 3.300 2.500 3.500 2.704 2.704 2.704 . 0 0 "[ ]" 4
74 1 65 GLU O 1 92 VAL H 2.300 . 2.500 2.511 2.511 2.511 0.011 1 0 "[ ]" 4
75 1 67 PHE N 1 90 TYR O 3.300 2.500 3.500 3.310 3.310 3.310 . 0 0 "[ ]" 4
76 1 67 PHE H 1 90 TYR O 2.300 . 2.500 2.402 2.402 2.402 . 0 0 "[ ]" 4
77 1 67 PHE O 1 90 TYR N 3.300 2.500 3.500 3.091 3.091 3.091 . 0 0 "[ ]" 4
78 1 67 PHE O 1 90 TYR H 2.300 . 2.500 2.718 2.718 2.718 0.218 1 0 "[ ]" 4
79 1 69 TYR N 1 88 ARG O 3.300 2.500 3.500 2.975 2.975 2.975 . 0 0 "[ ]" 4
80 1 69 TYR H 1 88 ARG O 2.300 . 2.500 2.206 2.206 2.206 . 0 0 "[ ]" 4
81 1 69 TYR O 1 88 ARG N 3.300 2.500 3.500 3.310 3.310 3.310 . 0 0 "[ ]" 4
82 1 69 TYR O 1 88 ARG H 2.300 . 2.500 2.525 2.525 2.525 0.025 1 0 "[ ]" 4
83 1 23 ILE N 1 43 LEU O 3.300 2.500 3.500 3.463 3.463 3.463 . 0 0 "[ ]" 4
84 1 23 ILE H 1 43 LEU O 2.300 . 2.500 2.549 2.549 2.549 0.049 1 0 "[ ]" 4
85 1 29 ILE N 1 32 LEU O 3.300 2.500 3.500 2.594 2.594 2.594 . 0 0 "[ ]" 4
86 1 29 ILE H 1 32 LEU O 2.300 . 2.500 1.651 1.651 1.651 0.149 1 0 "[ ]" 4
87 1 29 ILE O 1 32 LEU N 3.300 2.500 3.500 2.683 2.683 2.683 . 0 0 "[ ]" 4
88 1 29 ILE O 1 32 LEU H 2.300 . 2.500 2.072 2.072 2.072 . 0 0 "[ ]" 4
89 1 33 GLY N 1 39 ASP O 3.300 2.500 3.500 3.199 3.199 3.199 . 0 0 "[ ]" 4
90 1 33 GLY H 1 39 ASP O 2.300 . 2.500 2.537 2.537 2.537 0.037 1 0 "[ ]" 4
91 1 75 GLU N 1 79 SER O 3.300 2.500 3.500 2.553 2.553 2.553 . 0 0 "[ ]" 4
92 1 75 GLU H 1 79 SER O 2.300 . 2.500 1.805 1.805 1.805 . 0 0 "[ ]" 4
stop_
save_